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A dissertation submitted to the SWISS FEDERAL INSTITUTE OF TECHNOLOGY ZURICH for the degree of Doctor of Technical Sciences presented by FREDERIK OLE HEINZ Dipl. Phys. ETH born 11 October 1974 citizen of Germany accepted on the recommendation of Prof. Dr. Wolfgang Fichtner, examiner Prof. Dr. Giuseppe Iannaccone, co-examiner 2004

Acknowledgments

First of all I wish to thank Prof. Wolfgang Fichtner for the opportunity to work and learn at the Institut f ur Integrierte Systeme and Prof. Giuseppe Iannaccone for reading and coexamining this thesis. Special thank also is due to PD Dr. Andreas Schenk for supervising the scientic aspects of the work. Thanks to the members of the physical modelling group: Frank Geelhaar, Fabian Buer, Michael Pfeier, Timm H ohr, Simon Brugger, Stefan Odermatt. I am indebted to Andreas Scholze for his help with the original simnad code and many fruitful discussions, to Bernhard Schmith usen for sharing his insights into numerics and for the implementation work on the dessisise side of the simulator coupling, and to Jens Krause for his help in questions of meshing. I wish to express my gratitude for the benets I gained from conversations with Michael Stopa (NTT Atsugi Research & Development Center, Japan), Markus J. Grote (Universit at Basel), Massimo Macucci and Giuseppe Iannaccone (University of Pisa). Furthermore I wish to thank Lukas Worschech and Andreas Schliemann (Universit at W urzburg) for their help with experimental data. Finally I thank the technical sta of IIS, especially our system administrators Christoph Wicki and Anja B ohm, for providing excellent working conditions. Thanks to all the IIS people for having made work at the institute enjoyable! This work has been carried out in the context of the EU research project IST199910828 (NANOTCAD) with nancial support by the Swiss Federal Oce for Education and Science (BBW). v

Abstract

Topic of this dissertation are the development and implementation of a threedimensional simulation environment for semiconductor nanoelectronics devices, that are dominated by quantum eects, and the modelling of the properties of various candidate structures for future ultralarge scale integrated circuits. In this context, Coulomb blockade in the presence of strong quantum connement, quantumballistic transport and the eect of atomistic doping in aggressively scaled semiconductor devices have been studied. The simulation framework presented in this work extends the simnad quantum mechanics simulator developed at the Integrated Systems Laboratory in a previous project and couples it to the standard device simulator dessisise . Basis of the simulation model is an eective mass formulation of density functional theory in local density approximation. In its generalisation to nite temperatures it may be used for the computation of the quantum mechanically correct charge distribution inside the device. Additionally, in conjunction with Bardeens transfer Hamiltonian method, it may be used to compute tunnelling currents between classically insulated regions (channels, quantum dot) of the device. Doing so requires knowledge of the statistical mechanics of the quantum dot. To make the necessary phase space averages tractable, a MonteCarlo approach is used. On the classically conducting regions of the device the driftdiusion model may be used for current computation. Coupling the device simulator dessisise with the simnad quantum mechanics simulator results in a simulation tool capable of modelling devices that feature both classical dissipative currents and 3D quantum eects.

vii

Zusammenfassung

Thema der Dissertation sind Entwicklung und Implementierung einer dreidimensionalen Simulationsumgebung f ur nanoelektronische Halbleiterbauelemente, deren Eigenschaften von Quanteneekten dominiert werden, sowie die Simulation verschiedener Halbleiternanostrukturen, die als m ogliche Komponenten zuk unftiger h ochstintegrierter Schaltkreise vorgeschlagen worden sind. In diesem Zusammenhang wurden Untersuchungen u ber CoulombBlockadeeekte in Bauelementen mit starken Quantisierungseekten sowie u ber quantenballistischen Transport und den Einu diskreter Dotierung auf die Leitf ahigkeit extrem miniaturisierte Halbleiterbauelemente angestellt. Die vorgestellte Simulationsumgebung basiert auf dem Quantenmechaniksimulator simnad, der im Rahmen eines Vorg angerprojektes am Institut f ur Integrierte Systeme entwickelt wurde. simnad wurde stark erweitert und zur Erh ohung der Flexibilit at an den klassischen Bauelementsimulator dessisise angekoppelt. Als Grundlage des entwickelten Simulationsmodells dient eine Effektivmassenformulierung der Dichtefunktionaltheorie in der lokalen Dichten aherung. In ihrer Verallgemeinerung auf endliche Temperaturen kann diese einerseits dazu verwendet werden, die Ladungsverteilung innerhalb der Halbleiterstruktur quantenmechanisch korrekt zu bestimmen; andererseits k onnen damit in Verbindung mit Bardeens TransferHamiltonianMethode verschiedenen im klassischen Sinne gegeneinander isolierten Bereichen (Quantenpunkte) des Bauelements berechnet werden. Dies erfordert allerdings Kenntnis der statistischen Mechanik des Quantenpunktes. Um die dabei auftretenden Mittelungen u ber den Phasenraum bew altigen zu k onnen, wurde eine MonteCarlo Methode verwendet. ix

ZUSAMMENFASSUNG

Auf den klassisch leitenden Gebieten lassen sich Str ome mittels des DriftDiusionsmodells berechnen. Durch Koppelung des quantenmechanischen Simulators simnad an den Bauelementsimulator dessisise erh alt man ein Simulationswerkzeug, mit dem man sowohl klassische Leitungsstr ome als auch dreidimensionale Quanteneekte im selben Bauelement behandeln kann.

Contents

Acknowledgments Abstract Zusammenfassung 1 Introduction 2 SingleElectron Tunnelling Devices 3 Challenges for the Simulation of NanoScale Single Electron Devices 3.1 Computation of the Charge Density . . . . . . . . . . 3.1.1 The Charge Density by Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . 3.1.2 The Eective Mass Approximation . . . . . . . 3.1.3 Domain Decomposition and Adiabatic Decoupling of the Schr odinger Equation . . . . . . . . 3.1.4 Dimensional Reduction with Geometric Connement an Approximate Treatment . . . . . 3.2 Computation of Tunnelling Rates . . . . . . . . . . . . 3.2.1 Bardeens Transfer Hamiltonian Method . . . . 3.2.2 Transfer Hamiltonians for Arbitrary Potentials 3.2.3 Generalisation to Higher Dimensions . . . . . . 3.2.4 Transfer Hamiltonians and Charge Densities . . 3.3 Conductance Extraction . . . . . . . . . . . . . . . . . 3.4 Thermal Averages . . . . . . . . . . . . . . . . . . . . xi v vii ix 1 5

9 11 13 15 17 19 23 23 26 27 31 34 37

CONTENTS Statistical Mechanics of the Quantum Dot . . . . . . . MonteCarlo Evaluation of Thermal Expectation Values Simulation Results . . . . . . . . . . . . . . . . . . . . 3.7.1 Simulation of a SilicononInsulator Single Electron Transistor . . . . . . . . . . . . . . . . 3.7.2 Tunnelling Rates and the Anisotropy of m . . 3.7.3 A SplitGate IIIV HeteroStructure Single Electron Transistor . . . . . . . . . . . . . . . . 39 41 46 46 48 50 57 58 65 69 70 70 71 73 74 75 77 79 80 82 83 85 96

4 QuantumBallistic Transport 4.1 Theory of Quantum Ballistic Transport . . . . . . . . 4.1.1 Quasi 1D Transport in Quantum Wires . . . . 4.1.2 Transport in a Quantum Well . . . . . . . . . . 4.2 Thermionic Current Over a Barrier . . . . . . . . . . . 4.2.1 Model Description . . . . . . . . . . . . . . . . 4.2.2 Comparison with Experimental Results . . . . 4.3 Longitudinal Tunnelling . . . . . . . . . . . . . . . . . 4.3.1 The 3D Schr odinger Equation with Open Boundary Conditions . . . . . . . . . . . . . . . . . 4.3.2 The Transfer Matrix Method . . . . . . . . . . 4.3.3 The Scattering Matrix . . . . . . . . . . . . . . 4.3.4 The Forward Construction Scheme for S . . . . 4.3.5 Recursive Construction of S . . . . . . . . . . . 4.3.6 Injected vs. Local Equilibrium Charge Density 4.3.7 Current and Charge Computation at Finite SourceDrain Bias . . . . . . . . . . . . . . . . 4.4 Simulation Results . . . . . . . . . . . . . . . . . . . . 4.5 Comparison with NonEquilibrium Greens Functions 5 A coupled 3D KohnSham / DriftDiusion Simulation Approach 5.1 The Test Device . . . . . . . . . . . . 5.2 DriftDiusion Simulation . . . . . . . 5.3 simnad Simulations . . . . . . . . . . 5.4 A Brief Excurse on Meshing . . . . . . 5.4.1 TensorProduct Grids . . . . . 5.4.2 Finite Volume Discretisation Meshes . . . . . . . . . . . . .

. . . . . . . . . . . . . . . and . . .

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Delaunay . . . . . . 112

CONTENTS 5.5 The Coupling Strategy . . . . . . . . . . . . . . . 5.5.1 Strong Decoupling . . . . . . . . . . . . . 5.5.2 Distributed KohnSham Equations . . . . 5.5.3 Mesh Merging . . . . . . . . . . . . . . . 5.5.4 Data Interpolation Between Meshes . . . Simple Coupling . . . . . . . . . . . . . . . . . . SelfConsistent Coupling . . . . . . . . . . . . . . Simulation Results with SelfConsistent Coupling . . . . . . . . . . . . . . . . . . . . . . . .

xiii 116 117 119 120 121 122 123 124 129

6 Concluding Remarks

Appendices 133 A Energy of the Inhomogeneous Electron Gas . . . . . . 133 B The Velocity of Bloch States . . . . . . . . . . . . . . 135 Bibliography Curriculum Vitae 137 145

Chapter 1

Introduction

n 1965, when typical integrated circuits (ICs) comprised just around 50 components, Gordon Moore formulated his famous law, predicting, that the number of devices in commercially available ICs would be doubling every year. In the April instalment of the column The experts look ahead in Electronics he boldly proclaimed [1] Integrated circuits will lead to such wonders as home computers or at least terminals connected to a central computer automatic controls for automobiles, and personal portable communications equipment. The electronic wristwatch needs only a display to be feasible today.

Since then, the world has seen almost four decades of exponential growth in integration density. Mobile communication and personal computers are all about. From a transistor spacing of two thousandths of an inch [1] (= 50.8 m) back in 1965, mainstream technology has progressed to feature sizes that are limited solely by the wavelength of the light used for illumination in the photolithography. For many years the continuing success of Moores law has been accompanied by predictions of its imminent failure; so far, all these predictions have turned out to be wrong. But maintaining exponential growth in IC performance does not come for free. Investments 1

CHAPTER 1. INTRODUCTION

into semiconductor production facilities are also growing exponentially as increasingly more rened technologies are needed to produce the scaled down structures of the latest technology generation. In addition to technological diculties associated with dening and manufacturing ever smaller structures, fundamental physical barriers will eventually limit further shrinkage of complementary metal oxidesemiconductor (CMOS) devices the device class on which Moores law is based by simple scaling [2]. Even now transistors are being scaled to a regime, in which quantum mechanical phenomena are beginning to aect their performance. Consequently, the International Technology Road map for Semiconductors (ITRS) [3] is calling for the development of simulation capabilities that can handle a full twodimensional quantum transport formulation. Ultimately scaled eld eect transistors (FET) will remain the most important devices in the near future. There are decades of experience in the eld, and any newly emerging device class will have to go a long way before it can hope to compete with current state oftheart devices. But, since FET performance eventually will be degraded by quantum eects, it is nevertheless important to explore alternative devices that operate not in spite of but because of quantum eects. A whole range of possible device concepts have been proposed. The Technology Roadmap for Nanoelectronics [2] by the European Union, for example, lists devices as diverse as singleelectron tunnelling devices, supraconducting rapid single quantum ux logic, molecular electronics (possibly formed by selfassembly aided by DNA scaolding), spinvalve devices and electron waveguide devices. Therefore, a simulation framework capable of handling both ultimate CMOS devices like nanoscale doublegate eld eect transistors (FET) in the quantumballistic limit1 or nanoash RAM devices and quantum conned singleelectron tunnelling devices in the Coulomb blockade regime has been developed. Only semiconductorbased approaches are discussed in this work, because they share a lot of common physics and hence may be handled within a common simulation framework. Molecular electronics is basically described by a similar formalism, but dierent implementations with dierent types of apthis limit the silicon body of the device is essentially treated as an electron waveguide.

1 In

3 proximations are required for electronic structure calculations in bulk solids on the one hand and molecules on the other hand. Rapid single quantum ux logic, again, is based on an entirely dierent physical foundation (the physics of supraconducting quantum interference devices). Here, performance gain is expected from extremely rapid clocking rather than from enhanced integration densities. This thesis is organised in three main parts, each of which is devoted to a special aspect of the simulation of semiconductor nano devices. In the rst part (chapters 2 and 3) the main focus is on the simulation of singleelectron devices in the Coulomb blockade regime and on the complications that arise when device dimensions are reduced below the critical lengthscale given by the wavelength of the electrons inside the device. Coulomb blockade devices are interesting candidate structures for future ultra large scale integrated (ULSI) circuits since they provide a more ecient means for the control of tunnelling current than modulation of a single potential barrier. The second part (chapter 4) discusses quantumballistic transport. This is a transport mode in which electron transport is fully coherent and scattering eects other than potential scattering (including electronelectron scattering by a mean eld approach) are absent. This transport regime is usually observed in modulation doped heterostructures based on IIIV semiconductors at very low temperatures, where coherent transport may take place over distances exceeding a micron. Here, it is also applied to ultrasmall siliconon insulator (SOI) metaloxidesemiconductor (MOS) eld eect transistors (FETs). This study elucidates quantumrelated performance limitations encountered by ultimately scaled MOSFET devices, since the ballistic current is the upper limit to the current through a device after removal of technology and fabrication induced nonidealities. In the third part (chapter 5) coupling between the simnad quantum mechanics simulator [4, 5] and a semiclassical device simulator (dessisise [6]) is discussed. This coupling allows the user to combine the strengths of the individual simulators and enables simulations inaccessible to each individual simulator. As an example a nanoscale ash RAM device is considered. In such a device both dissipative transport (along the channel) and multidimensional connement (in the quantum dot oating gate) are present. The simulator coupling allows treatment of this situation in a fully selfconsistent way.

Chapter 2

ingleelectron tunnelling devices are based on the granular nature of electrical charge any freely observable1 particle carries an integer multiple of the elementary charge e. A common feature of singleelectron tunnelling devices is the absence of a classical conductance path through the device. Charge transport is entirely due to quantum mechanical tunnelling. In the presence of two or more tunnelling barriers with interjacent islands, Coulomb blockade [7, 8] may take place. 1 To illustrate this phenomenon, let us take a look at the schematic drawing of a singleelectron transistor (g 2.1). This device consists of source and drain leads and a capacitively gated island. Classically, this island is insulated from both source and drain by thin barriers (e.g. thin oxide layers). Quantum mechanically, there is a nite probability for an incident electron to traverse such a barrier (tunnelling ). Hence, a single barrier possesses nonzero conductance. For conductance through the entire device, however, additional conditions are imposed by the island geometry. The dominant conductance mechexcludes quarks, which carry fractional charge, but cannot be isolated; attempts to do so will inevitably result in the formation of additional quark antiquark pairs.

1 This

gate capacitor

Vg

source

Vds

island

drain

tunnel junctions

Figure 2.1: Schematic drawing of a singleelectron transistor. anism in a singleelectron transistor (SET) is sequential tunnelling, i.e. the process that transports an electron from source to drain may be decomposed into two stages: T1: The electron tunnels from the source lead onto the island. T2: The electron tunnels o the island into the drain lead. Because of the nite magnitude of the elementary charge e, process T1 requires a nonzero charging energy2 e2 EC = . 2Cisland (2.1)

This charging energy is recovered during process T2. Nonetheless, the charging energy must be available to the tunnelling electron in order to form the intermediate state. In an unbiased SET the only source for this activation energy is the thermal energy of the electron. Hence, EC ) an unbiased SET is nonconducting. at low temperature (kB T This conductance suppression is called Coulomb blockade. Lifting the blockade at Vg = 0 requires a forward bias |Vds | > e/2Cisland. For e2 /2Cisland , Coulomb blockade eects vanish; hence, single kB T electron devices must either be very small (small Cisland ) or operate at cryogenic temperatures (small kB T ).

2 computed

7 As long as device extensions are large (according to the criterion of chapter 3), an SET may be analysed in terms of an equivalent circuit: C1 , R1 C2 , R2 source island drain

T1

gate The tunnelling junctions are modelled as leaky capacitors3 , which may be described in terms of a capacitance and a tunnelling resistance. In terms of these quantities, the change in the total energy of the system (including voltage sources)4 associated with the tunnelling processes T1 and T2 at initial island electron number N may be written as e e + N e Cg Vgate-drn + C2 Vsrc-drn , (2.2) ET1 (N ) = C 2 e e ET2 (N ) = N e + Cg Vgate-drn + (C1 + Cg )Vsrc-drn ) , (2.3) C 2 with C = C1 + C2 + Cg . At zero temperature, a process will happen spontaneously only, if its associated energy change is nonpositive. Hence, at T = 0 an electron may tunnel through the island from source to drain only, if ET1 0 and ET2 0. This may be represented graphically in the stability diagram (g. 2.2). For bias conditions in the interior of the shaded diamonds (stability regions ), transport is energetically forbidden. Each diamond corresponds to an integer number Nstab of excess electrons on the island; Nstab is the unique value of N for which both ET1 (N ) and ET2 (N ) are positive. Outside the stability regions, electron numbers N exist, for which both ET1 (N ) 0 and ET2 (N + 1) 0. Then the island alternates between the occupation numbers N and N + 1, and current may ow. In linear response (i.e. with innitesimal sourcedrain bias) an SET at T = 0 is conducting only for discrete values of the gate voltage. At nite temperature, the conductance peaks are broadened, and the SET conductance takes the shape of gure 2.3.

the additional constraint, that electrons may only leak one by one in literature, this quantity is referred to as Free Energy. This is not entirely accurate, since the quantity is only canonical with respect to the island, but grand canonical with respect to the source/drain regions.

4 Often 3 with

Cg

T2

Vsrc-drn slope = Cg C1 + Cg e C

slope =

Cg C2

Q = +e e Cg

Q=0

Q = e e Cg Vgate-drn

e C

Figure 2.2: Stability plot of a large SET. Inside the shaded diamonds conductance is blocked.

I

Vsrc-drn 2(R1 + R2 )

e Cg

3e Cg

Vgate-drn

Chapter 3

he equivalent circuit treatment of the preceding section ceases to be applicable when the critical dimensions of the device are reduced below the wavelength associated with the available kinetic energy of the charge carriers. If the typical kinetic energy available to a charge carrier is Ekin , the corresponding wavelength cuto is cuto (Ekin ) = h/ 2m Ekin . In nondegenerately doped semiconductors almost the entire kinetic energy of the carriers is thermal: Ekin = 1 2 kB T per degree of freedom. Hence, the appropriate wavelength is the thermal de Broglie wavelength th = h/ m kB T of the electrons (holes1 ). In degenerately doped semiconductors, the Fermi energy F lies well within the conduction (valence) band. This means, that in very highly

of the interplay of heavy and light hole bands and the stronger non parabolicity, the approximation of a single, energyindependent eective mass for holes must be used with extreme care.

1 Because

10 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES doped devices at low temperatures the kinetic energy necessitated by the Pauli exclusion principle may be much higher than the thermal energy 1 2 kB T . Then, the relevant cuto wavelength is the Fermi wavelength F,e = h/ 2m e ( F c ) (F,h = h/ 2mh ( v F ) ), which under the stated circumstances will be much shorter than th . In silicon wires at room temperature the condition that the connement width should be smaller than cuto requires structures that are only a few nanometres in size; in GaAs with its much smaller eective mass, however, the transition to the quantummechanical (QM) regime takes place at much larger structures. In the QM regime, charge densities and capacitances are modied by quantum depletion eects the maximum of the charge density distribution no longer coincides with the geometrical surface of the (semi)conductor but is pushed back into the material. Consequently, it is no longer possible to compute capacitances solely from the device geometry. Omnidirectional connement below the cuto wavelength produces a discrete energy level structure (the island then is referred to as a quantum dot ), that increases the charging energy; and the tunnelling resistances are modulated by the shape of the wave function in the channel and island regions. Hence, in a singleelectron transistor with quantum connement none of the quantities featuring in the equivalent circuit formulation are known. Thus, a more general simulation approach is needed. The necessary ingredients for the computation of the conductance in singleelectron devices with quantum connement are 1. the selfconsistent quantummechanical charge density and the corresponding electrostatic potential (energy band diagram), 2. tunnelling rates between the wave functions in the channel regions and the island (quantum dot ), 3. occupation probabilities of the individual energy levels on the dot. The tools that will be applied in order to obtain these quantities are 1. a nitetemperature generalisation of density functional theory (in an eective mass formulation),

3.1. COMPUTATION OF THE CHARGE DENSITY 2. Bardeens transfer Hamiltonian method, 3. quantum statistical mechanics.

11

The operation of sincleelectron tunnelling devices in the Coulomb blockade regime requires that the conductivity of the device must be small compared to the (spindegenerate) conductance quantum e2 G0 = 2h 77.48 S. Otherwise, the notion of electrons on the quantum dot becomes illdened, since the electron wave functions are no more localised on the quantum dot but spread out all the way to the contacts.2 Therefore, in the present simulation approach to single electron devices, all these quantities will be extracted neglecting current ow. The conductance, then, is extracted in a postprocessing step following a procedure proposed by Beenakker [9].

3.1

In a semiconductor, the charge density (x) depends on the local chemical potential (x) or, equivalently, on the positions of the conduction and valence band edges c and v relative to the electrochemical potential F = (x) e(x). In thermodynamic equilibrium, i.e. in the absence of net currents 0 = j = F (x),

!

(3.1)

the electrochemical potential is constant in space.3 Consequently, the chemical potential (x) must be modulated by the electrostatic potential, which implies, that the charge density (x) can be written as a functional of the electrostatic potential (x), which in turn depends on the charge density by Poissons equation. The mutual interdependence of charge density and electrostatic potential is expressed by the nonlinear Poisson equation [](x). 0 r (x)(x) = (3.2)

This equation needs to be solved selfconsistently, i.e. we need to nd the potential and the charge density such that = [] is the

2 Devices 3

F

in this regime are discussed in chapter 4. may be nonconstant inside a perfect insulator ( = 0).

12 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES potential produced by via Poissons equation, and = [] is the charge density resulting from insertion of into the charge density model. The functional form of [] under various model assumptions will be discussed in later sections. But regardless of the form of the charge density functional, in the end we need to solve eq. (3.2). This is done iteratively in a NewtonRaphson scheme. The iteration procedure starts with some initial guess 0 for the [0 ]. If these potential and the corresponding charge density 0 = do not already solve eq. (3.2), there will be a nonzero residual r(x) := 0 r (x)0 (x) + 0 (x). (3.3)

In order to improve on the initial guess, the nonlinear Poisson equation is linearised around 0 by substituting = 0 + and = 0 + into (3.2). This yields: 0 r 0 0 = 0 r +

=:r

(3.4)

.

0

(3.5)

0 1

(3.6)

= 0 r +

r.

0

(3.7)

From eq. (3.4) we obtain a new potential . The corresponding charge density is []. These values are used as 0 and 0 in the next iteration step, and the whole procedure (eq. (3.3)(3.7)) is iterated until convergence (i.e. until the norm of r is small enough). In praxi , things are somewhat more complicated. Typically, the form of [] is such, that straight iteration will result in instabilities, such as oscillations in the charge density during the iterative cycle. Therefore, the solution of (3.2), requires application of suitable damping schemes for the potential update in order to obtain convergence [10, 11, 12, 13].

13

3.1.1

According to the work of Hohenberg and Kohn the ground state properties of a system of a manyparticle system of interacting electrons is uniquely represented by its ground state charge density [14]. The ground state charge density may be found by minimising a functional EV [n] that depends solely on the external potential V and the electron density n. EV [n] = min! n(x). (3.8)

The functional EV [n] consists of three parts EV [n] = T [n] + UV [n] + F [n]. (3.9)

The rst term, T [n], is the the total kinetic energy of the electrons. UV [n] = e d3 x n(x)V (x) is the potential energy of the electrons in the external potential, and the remaining term F [n] is the interaction energy of the electron system. Customarily, the classical electrostatic interaction energy (Hartree energy) is split o F [n]. The remaining 2 d3 x d3 x n(x)G(x, x )n(x ), G(x, x ) beterm W [n] := F [n] 1 2e ing the Greens function of the electrostatic potential, is the socalled exchange/correlation energy. In contrast to the other terms in EV [n] there is no closed form expression for W [n]. Approximations to the exchange/correlation functional exist on various levels. In the present work a selfinteraction reducing variant [15] of the local density approximation (LDA) is used. Parametrising the charge density n at T = 0 in terms of singleparticle orbitals4 i

N 1

n=

i=0

4 Here,

2 i/2

(3.10)

spin degeneracy is assumed. In the presence of magnetic elds, or if spinorbit interaction eects are included, this degeneracy is lifted. Then separate spin up and spin down densities have to be computed, and LDA is replaced by local spin density (LSD) approximation.

14 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES where x denotes the oor of x, reduces the variational problem (3.8) to a system of Schr odingerlike equations, the KohnSham equations [16, 17]

2

2m

2 + Vs (x) i (x) =

i i (x).

(3.11)

Here, the eective potential Vs = V + VH + Vxc takes the place of the external potential V in the singleparticle Hamiltonian. Together, the Hartree potential VH (x) := e d3 x G(x, x )n(x ) and the exchange/correlation potential Vxc := W [n]/n take care of the eect of electronelectron interaction on the singleparticle wave functions. The KohnSham orbitals i are ordered according to their Kohn Sham energies i , starting with 0 for the lowest eigenfunction of eq. (3.11). At nonzero temperature [18] the above approach needs to be extended. For systems strongly coupled to a reservoir5 , FermiDirac statistics may be invoked

n=2

i=0

1 ( i kB T

) |i |2 .

(3.12)

Here, F denotes the electrochemical potential of the reservoir, and f is the FermiDirac distribution function f (x) = 1 . ex + 1 (3.13)

In the presence of omnidirectional connement only weak coupling to the reservoir is possible. Then all the KohnSham orbitals are (quasi)localised and (omitting lifetime broadening) the spectrum becomes discrete. In this situation (as exemplied in gure 3.16 on page 53) the grand canonical ground state must explicitly be constructed from its constituent canonical states; na ve application of FermiDirac statistics using the external electrochemical potential may be misleading.

eective singleparticle Hamiltonian of such systems exhibits continuous spectrum.

5 The

15

3.1.2

The electrostatic potential inside a semiconductor consists of two contributions that vary on very dierent lengthscales. The rst componenent, Vcr corresponds to the periodic lattice of the bulk crystal. It is characterised by very large spatial frequencies k > /a (a being the lattice constant) and amplitudes. The second component Vmod is brought about by external elds, gates and changes of the mean charge density over distances much larger than a. Usually the nonperiodic potential is much smaller in amplitude than the periodic term. In a bulk semiconductor only the periodic Vcr term is present. The symmetry of the crystal potential gives rise to periodicity in all positiondependent observables. Instead of the plane waves of the freeelectron Hamiltonian, a periodic potential gives rise to Bloch wave functions x| k = u k (x) eikx . (3.14)

The Bloch factor uk (x) is a function with the periodicity of the crystal lattice. Adding a nonperiodic perturbation Vmod to the potential results in the mixing of dierent Bloch states. In the present work a singleband treatment is used6 , i.e. it is assumed that the single particle wave function | may be represented in terms of Bloch functions of a singleband 0 |

k

|0 k

0 k | .

(3.15)

Substituting (3.15) into the Schr odinger equation and premultiplying with k| yields 0 (k) 0 k| 0 +

k

k|Vmod |0 k

0 k | =

0 k| 0 , (3.16)

singleband treatment is strictly justied only for potentials the Fourier coecients of which are essentially nonzero only near the centre of the rst Brillouin zone. But the method is found to be successful under much more general conditions, e.g. at potential steps.

6 This

16 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES where 0 is the band dispersion function of band 0 . For a slowly varying potential Vmod the wave function | contains signicant contributions only from kvectors in the vicinity of a central wavevector k0 . With the approximation x| (k0 + k) x| k0 eikx (3.17)

the Bloch components 0 k| of the wave function become the Fourier coecients k|F0 of an envelope function x| x|0 k0 x|F0 , and the Bloch function matrix elements of Vmod are approximated with k|Vmod |k 0 . Inserting this into eq. (3.16) yields after reverse Fourier transform the following equation for the enevelope function [19, 20] (i) + Vmod (x) F0 (x) = F0 (x). Expanding 0 (k) in an extremum kv as a quadratic function 0 (k)

2 0 (kv )

(3.18)

(k kv )

1 m 0 ,kv

(k kv )

(3.19)

introduces the reciprocal eective mass tensor corresponding to valley v of band as 1 m 0 ,kv

ij

1 2 0 (k) 2 k k i j

(3.20)

k=kv .

With this parabolic bandstructure, apart from replacing the electron mass m with the eective mass m the envelope equation takes the form of a normal singleparticle Schr odinger equation [21]

2

1 m 0 ,kv

(3.21)

Wave functions obtained from eective Schr odinger equations of different valleys are by construction orthogonal, since they are composed of Bloch functions residing in nonoverlapping kspace regions. In semiconductor device simulation there is (so far) no concern with charge density oscillations inside a unit cell of the crystal. Therefore, the Bloch factors may be omitted in the computation of the

17

charge density, and |F0 ,v |2 may be used instead of the probability density of the actual wave function. Electronelectron interaction eects can be included according to the discussion of the previous section by addition of the Hartree and exchange/correlation potentials to the nonperiodic potential Vmod in the envelope equation [22]. Then the nal expression for the electronic charge density inside a semiconductor device is e (x) = 2e

v i

(3.22)

with occupation probabilities P0 ,v,i as discussed in section 3.1.1. Semiconductor devices typically contain material interfaces. In general, the bulk materials on either side of an interface have dierent bandstructures and dierent Bloch states. The central question then is, how to connect envelopes at a heterointerface. In the standard approach [21] the eective mass is treated as a positiondependent parameter, and continuity of the envelope function and its normal derivative is postulated at the interface. The energy oset of the bandedges on either side of the interface (in the case of the conduction band this is the dierence in the electron anity of the two materials) is added as a stepfunction to the potential in the envelope equation. Recently, more general interface conditions based on interface matrices have been suggested (e.g. [23]), and it has been shown that these may give rise to additional physical eects such as localised interface states inside the band gap. But rst principles calculation of the interface matrix elements is extremely tedious, and phenomenological parameters are usually unavailable. Hence, simnad still applies the standard boundary conditions; but it is important to keep in mind, that this treatment does not automatically account for the full interface physics.

3.1.3

A semiconductor device often contains regions, inside which potential variations along dierent directions occur on dierent length scales. Then, solving the full threedimensional Schr odingerPoisson prob-

18 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES lem7 incurs massive computational load without corresponding gain in insight along directions of slow potential variation (classical degrees of freedom ) the charge density will depend on the potential in an essentially local fashion. Then the dimensionality of the problem may be reduced by a local bulk approximation for the classical degrees of freedom. The Schr odinger equation is only solved for the main connement directions, whereas along classical directions plane waves are assumed. The resulting expressions for the electron density n per valley for a 1 dimensional electron gas (1DEG) with connement in the y z plane, a 2DEG with connement along the z axis and a 3DEG with slow potential variation in all directions (ThomasFermi gas) are [24, 25, 26] 1 mx 1 F i (x) (kB T ) 2 F 1 |i,x (y, z )|2 n1DEG (r) = 2 kB T 2 i 1 n2DEG (r) = n3DEG (r) = 1

3 2

m x my 2

kB T

i

3

F0

i (x) kB T .

m x my mz 3

(kB T ) 2 F 1 2

C kB T

(3.24)

(3.25)

Occasionally, formal notations of the form F ( ) with < 1 are encountered. Originally, this is undened. However, it seems natural to use relation (3.25) to extend the denition of F: F ( ) := d F+1 ( ) < 1. d (3.26)

and in the remainder of this work (excluding chapter 4), Schr odinger is used as shorthand for the eective mass KohnSham envelope equations obtained

7 Here

19

Figure 3.1: Domain decomposition of a silicononinsulator single electron transistor (micrograph from [27]; shading and labels added). type may be identied. Then the simulation domain may be decomposed into parts of dierent dimensionality as shown in gure 3.1. Computation of the tunnelling rates requires that the quantum wire and the quantum dot regions overlap. In this overlap region it is necessary to ensure, that only correctly localised wave functions (in the sense of the discussion in section 3.2.2) may contribute to the charge density of each constituent region. In overlap regions between 3DEG, 2DEG and 1DEG regions the stronger connement always takes precedence.

3.1.4

In geometrically dened quantum dots the usual adiabatic decomposition of Schr odingers equation into an array of 1D equations along the main quantisation direction and a 2D equation in the remaining

in section 3.1.2.

cut1 position along cut 1 potential position along cut 2 potential

Si SiO2

cut2

Figure 3.2: In geometrically dened quantum dots, the adiabatic decomposition of the Schr odinger equation fails, because the 1D wave functions suddenly change at the material interface. dimensions runs into problems. At the geometrical boundaries of the quantum dot (e.g. the Si/SiO2 interface) the shape of the 1D wave function suddenly changes, because 1D cuts that do not intersect the silicon will not see a conning potential (cf. g. 3.2). Thus the assumption of the adiabatic decomposition that the variation of the 1D wave functions with cut position should be small is violated. However, the situation can be remedied by redistributing the discontinuous contribution to the connement potential between the 1D equations and the 2D equation: assuming that in a geometrically conned 2D quantum dot (with normal direction along the z axis) the band edge oset is of the form (x, y, z ) = (x, y ) + (z ), the (KohnSham) eective potential can be written as

=:s (x,y,z )

(3.27)

x,y (z ) =:V

(3.28)

x,y is a slowly varying function in x and y (i.e. the discontiwhere V ). nuities of V in the xy plane have been excluded from V

21

Using this eective potential a 2D array of 1D wave functions x,y (z ) may be computed:

2

(3.29)

From this a full 3D wave function is constructed using the ansatz (x, y, z ) = x,y (z ) (x, y ). Substituting this into the l.h.s. of Sch odingers equation yields 1 + V (x, y, z ) (x, y, z ) 2 m 2 1 z z ) z z ) x,y (z ) = (T + e (x, y ) (T + e 2 m 1 2 (T (x, y )) T x,y (z ) m 1 T (x, y ) x,y (z ) T m + V (x, y, z ) (x, y ) x,y (z ) =

2 2

(3.30)

(x, y ) T

1 T x,y (z ) m

2 2

T (x, y ) x,y (z ) T

z z = e x x + ey y is the transverse nabla operator, where T = e 1 is assumed to have its and the reciprocal eective mass tensor m principal axes along the coordinate directions. x,y (z ) is a slowly varying function of x and y , so are the Since V x,y (z ), and consequently the T x,y (z ) terms may be neglected.

22 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES Thus, we obtain an eective Schr odinger equation for

2

(3.32)

Unfortunately, the condition imposed on (eq. 3.27) is very restrictive; even in simple geometries such as a cuboid silicon quantum dot surrounded by oxide, it cannot be satised exactly. Often, however, it is possible to replace the true band edge oset with an oset function compatible with (eq. 3.27) that diers from the actual oset only in irrelevant regions (i.e. regions in which is known to be small). For example, for a prismatic quantum dot, with an z extension much smaller than its extensions in the xy plane, the electron anity (x, y, z ) may approximately be decomposed into (z ) = (xcentre, ycentre, z ) (x, y ) = (x, y, zcentre) (xcentre , ycentre, zcentre). (3.33) (3.34)

This decomposition aords to correct qualitative localisation of the electron wave function. Inside the quantum dot there is little deviation of the approximate wave function from the actual wave function. In fact, unless we come too close to the edges of the bottom or top polygon of the prism, even the decay of the wave function into the surrounding oxide along direction normal to the faces of the prism vectors is modelled quite accurately. However, if we set out from the edge of the top (bottom) polygon and move simultaneously outwards in the xy plane and upwards (downwards) along the z axis, then the wavenumber for the exponential decay of the amplitude into the oxide is overestimated by about a factor of 2, because the material step is encountered both in (z ) and (x, y ), thereby apparently doubling the energy barrier. This justies the application of the above approach for the computation of charge densities and both inplane and vertical tunnelling rates, but precludes its usage in situations in which tunnelling processes along diagonal directions are important.

23

3.2

3.2.1

Bardeens Transfer Hamiltonian Method

Bardeens transfer Hamiltonian method [28, 29] is a variant of rst order timedependent perturbation theory for the computation of transition rates between states of a quantum system. It diers from the usual approach in that the initial and nal states are not eigenstates of the same Hamiltonian; instead the Hamiltonian of system with a barrier H is mapped onto a pair8 of Hamilton operators Hl and Hr (cf. g. 3.3) such that Hl = H on l , Hr = H on r , l r = . (3.35)

The eigenstates of each of these transfer Hamiltonians are localised on the same side of the barrier. Bardeens transfer Hamiltonian method provides matrix elements between wave functions l and r on either side of the barrier. These may be used to compute tunnelling rates by Fermis Golden Rule if = 2 |Mi,f |2 (Ef Ei ) (3.36)

for a transition into a continuum of states. Below the computation of the transition matrix elements Mi,f between (l) (r) an initial state i on the left side of the barrier and a nal state f on the right side of the barrier will briey be sketched. To do this, we consider the timedependent Schr odinger equation i

8 For

(t) = H (t) t

(3.38)

systems with a double barrier the method is extended by introducing a third transfer Hamiltonian that generates eigenfunctions which are localised in between the two barriers (cf. e.g. [30]).

(l)

Hl

Hr l

(r) r

Figure 3.3: Transfer Hamiltonians Hl/r for a system H with a square barrier. with the approximate ansatz (t) a(t) e

i

Ei t

(l)

|i

(l)

+

j

bj (t) e

Ej t

(r)

|j

(r)

(3.39)

Note that since we are working with eigenfunctions of Hl/r rather than the full system Hamiltonian H, the e Ej t |j terms dier from i (l/r ) . the product of the time evolution operator U = e Ht with |j But, since the wave functions have their probability density concentrated in the region in which its transfer Hamiltonian is identical with the full Hamiltonian, this discrepancy is regarded as small. At t = 0 (l) we assume = |i , which in terms of the expansion coecients reads a = 1, bk = 0 k . The expansion is restricted to rst order in a. This implies a = 0. Near t = 0 this yields

(l/r )

i l/r

f = e i (Ef i b

(r)

Ei ) t (r)

(l)

f | H Ei |i

=:Mi,f

(l)

(l)

(3.40)

3.2. COMPUTATION OF TUNNELLING RATES The remaining task is the computation of the matrix element Mi,f = (r) f | H Ei |i

=:Mi,f (l) (l)

25

dd x f

(r)

(x) H Ei

(l)

i (x). (3.41)

(l)

Since Hl |i = Ei |i , Hl diers from H only by a local multiplication operator the support of which is a subdomain of r , the integration domain may be restricted to r : Mi,f =

r

(l)

(l)

(l)

dd x f

(r)

(x) H Ei

(l)

i (x).

(l)

(3.42)

By a similar argument (and from the fact that H is selfadjoint) it is known that i (x) H Ef

(l) (r)

(r)

(x) = 0 x r .

(3.43)

Thus, the l.h.s. of eq. (3.43) may be subtracted from the integrand in eq. (3.42) without changing the result, yielding Mi,f =

r

dd x f dd x f

(r) (r)

H Ei H i

(l)

(l)

i i

(l) (r)

(l)

(l)

H Ef

(r)

(r)

(r) (r)

=

r

i H f

+ (Ef Ei ) f

(energy conservation)

(l)

(l)

=0 =

r

dd x f

(r)

H i

(l)

i H f

(l)

(r)

(3.44)

2 2

1 + V (x) m

(3.45)

dd x f

(r)

26 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES and by a variant of Greens theorem the matrix element can be converted to a surface integral Mi,f =

2

dd1 x

r

1 m

(l) (r) i f

(l) f i n n

(r)

(3.46)

is the outer unit surface normal vector on ; Here, n = n n 1 1 , and m m n denotes the directional derivative along n = n is the eective mass component normal to the surface.

3.2.2

Besides (3.35), a necessary condition on the transfer Hamiltonians is that their eigenfunctions must be localised on the correct side of the potential barrier. In onedimensional systems this condition is easily met: localisation of a particle to the left/right of a potential barrier with a local maximum V (xmax ) = Vmax is aorded by transfer Hamiltonians with potentials Vl (x) = V (x), Vmax , x < xmax x xmax (3.47)

respectively. Localisation in a quantum dot delimited by local maxima I/II I/II II V xmax = Vmax , xI max < xmax is eected by a potential V (x), I , = Vmax II Vmax ,

II xI max < x < xmax x xI , max II x xmax

Vdot

(3.49)

provided the potential well in between is deep enough to accommodate a bound state (cf. g. 3.4).

3.2. COMPUTATION OF TUNNELLING RATES xI max V xII max Vdot dot xI max xII max

27

3.2.3

In systems of higher dimensionality [31] the construction of transfer Hamiltonians is somewhat less straightforward, and there are some pitfalls. If we want to proceed in analogy to the discussion of the previous section, we need to nd an appropriate generalisation of the notion of local maximum of the barrier potential. In 1D, the value Vmax of the local maximum is the minimum escape energy a particle must have in order to be able to reach a point on the other side of the barrier along a classical trajectory, i.e. without tunnelling (the kinetic energy along the path is always positive). If we know a point xin inside the potential well (before the barrier)9 and a point = xout outside the potential well (behind the barrier) then we can easily determine the escape energy esc regardless of the dimensionality of . In order to do so, we need the following denition: Definition 1 A classical path of energy from a to b is a continuous map : [0, 1] , (0) = a, (1) = b such that V ( (s)) < s. With this denition the escape energy esc is the lowest energy (or rather, since the set of possible energies is open, the inmum of energies) for which there exists a classical path from xin to xout . simple This can be used to obtain a rst guess Vdot for the quantum simple simple dot transfer Hamiltonian Hdot . For the region dot inside which the potential remains unmodied we choose the set of points that can be reached from xin by classical paths with energies smaller than

parenthesised wording refers to a simple barrier, the nonparenthesised wording to a quantum dot.

9 The

simple Vdot

Figure 3.5: Original potential and modied quantum dot potential; simple is constructed according to eq. (3.50) using classical paths. Vdot The modied potential for the transfer Hamiltonian then may be dened as

simple (x) Vdot esc .

esc

(3.50)

The eect of this procedure is depicted in gure 3.5. Under favourable conditions10 , this construction is already sucient to eliminate states that are localised on the wrong side of the barrier. But in general this is not the case. The reason is, that conned electrons are not localised point particles but reside in extended wave functions, and their energy contains strictly positive kinetic energy contributions even for directions along which their momentum expectation value is zero. Thus, not all classical paths are accessible by quantum mechanical electrons. This is the origin of pure geometric connement, which cannot be detected by the above approach. Consider for example an oxide coated silicon nanowire with a constriction (cf. g. 3.6). If we assume the potential VSi inside the silicon to be constant, a classical electron of energy > VSi is allowed to travel freely throughout the silicon, and no potential well is found. Quantummechanically, however, the electron wave function is laterally squeezed inside the constriction. This leads to an increase in the

if there is very little lateral connement, or if lateral connement is constant (quasi1D).

10 e.g.

29

Figure 3.6: A constriction in a silicon nanowire may give rise to localised states even with constant V inside the silicon. quantummechanical transverse kinetic energy of the electron, and consequently the energy available for longitudinal motion is reduced. If the constrictions are suciently narrow (and the distance between them is not to short) this may give rise to quasibound states between the constrictions. This eect must be included in the construction scheme for the transfer Hamiltonian; it results in a change of the class of allowable paths11 in the computation of the escape energy. We are still only interested in paths, by which the particle may leave the potential well without tunnelling; therefore the extension of the electron wave function along the classical direction of the electron path is disregarded. we For an electron at classical position x and propagation direction v (p) compute the (d 1) dimensional groundstate wave function |0 = 0 with the restriction of the in the plane p := r (x r) v Hamiltonian to p H|p =

2

1 1 m m v v v

=:Tv

+V (x).

(3.51)

) for a particle at x with clasThe transverse kinetic energy trans (x, v then is dened as the expectation value of the transsical direction v verse kinetic energy operator Tv ) trans (x, v := (p) 0| Tv |0 =

11 Although

(p) (p)

(3.52) . (3.53)

(p) 0

(p)

0| V |0

we know that the electron is in fact delocalised, for technical reasons it is still convenient to assign to it a classical position and propagation direction.

30 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES , a particle must posses In order to enter a point x from direction v ) in addition to the normal potential enthis extra energy trans (x, v ergy V (x). Paths that traverse the constriction diagonally in order to lower the transverse kinetic energy are unphysical and arise from the articial distinction between transport direction and transverse directions that was introduced to prohibit tunnelling through the barrier. Hence, the energy necessary to reach a point x is the quantumcorrected potential (x) := V (x) + max V

v

). trans (x, v

(3.54)

The allowable paths for the construction of dot are laterally conned nontunnelling paths as dened below. Definition 2 A laterally conned nontunnelling path (LCNTP) of energy from a to b is a dierentiable map : [0, 1] , (0) = a, (1) = b such d that V ( (s)) + maxv trans (s), ds (s) < s. By comparison with denition 1 it can be seen that these paths are (x). just the classical paths in the modied potential landscape V The quantum corrected escape energy then is dened as esc = inf { | a LCNTP of energy from xin to xout } , (3.55)

and the interior of the quantum well is given by dot = {x | a LCNTP of energy < esc from xin to x} . (3.56)

Whereas these denitions are identical to the denitions in the simple treatment up to replacing the term classical trajectory with LCNTP, the formula for the potential of the quantumcorrected transfer Hamiltonian Hdot actually diers from the expression found in (3.50). The reason for this dierence is that in the simple case the same potential eld V was used for the construction of the paths and in the Hamiltonian H. In the quantum corrected case, however, a dierent is used for determining the accessibility of points, and it is this eld V eld that must be kept above esc outside of dot in order to prevent the emergence of spurious localised states; the Hamiltonian, however,

31

must be translated to still features V . Therefore, the condition on V a condition on V , and thus we obtain Vdot = V (x), esc maxv ), trans (x, v (x) esc x dot or V . (3.57) otherwise

The success of this construction scheme is illustrated by gure 3.7. The undesirable states, which arise outside the potential well of the quantum dot when the original Hamiltonian H is used, are eliminated altogether. But shape end energies of the correctly localised states are only negligibly aected by the transition from H to Hdot .

3.2.4

Besides the computation of tunnelling rates, transfer Hamiltonians may be used to extend the range of applicability of the domain decomposition approach of section 3.1.3. In systems with quantum dots which are separated from neighbouring semiconductor regions by very thin dielectric layers, or in the presence of potential barriers, whose maximum position shifts as gate voltages are changed, the na ve application of the decomposition approach may get into trouble: if the domain for the quantum dot is chosen too small, the proximity of the boundary conditions may compromise the charge density inside the dot; if it is chosen too large, the Schr odinger solver might nd spurious solutions which are localised in the articial potential well between the tunnelling barrier and the hard wall of the Dirichlet condition. Without need to increase the volume of the Schr odinger box, the situation may be remedied by using more physical boundary conditions such as the evanescent boundary condition (smooth transition to a decaying WKB wave function) log = n 1 2m 1 (V E ) + . 2 m (3.58)

But with its nonlinear dependence on the (initially unknown) eigenenergy E this condition cannot be enforced in the context of a matrix eigenvalue solver. For 1D problems, it is possible to resort to alternative methods of eigenpair construction such as the shooting method [32]; these methods, however, are unsuited for 3D problems.

32 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES Using the quantum dot transfer Hamiltonian Hdot instead of the restriction of the global Hamiltonian to the 3D Schr odinger box of the quantum dot eliminates these spurious states by construction. Thus, only the true quantum dot charge density is computed. The homogeneous Dirichlet condition imposed on the quantum dot wave functions causes the quantum dot charge density to be zero at the boundaries of the 3D Schr odinger domain. In order to reduce the impact of the boundary conditions on the quantum dot wave functions, this domain boundary may lie a considerable distance beyond the maximum of the potential barrier, that delimits the quantum dot. There, neigbouring charge models (typically quantum wires) may already supply considerable charge. Therefore, in the overlap region of the 3D Schr odinger box with the domains of neighbouring charge models the previously stated hierarchy of charge density models (the strongest connement takes precedence, cf. section 3.1.3), must be relaxed: the quantum dot charge density must not simply overwrite the channel density, anymore. Instead, the charge densities provided by the quantum dot and the quantum wire charge models must be combined in a physically sensible way. A computationally expensive method but generally valid method to do this consists in computing the charge density injected from the far end of the channel by means of the open boundary 3D Schr odinger equation as discussed in section 4.3.6. For quantum wires with slowly varying crosssection, a computationally less involved method based on a local equilibrium approximation for the charge density may be used. The charge density is computed by evaluating the expression for n1DEG in eq. (3.23) on each crosssectional plane of the quantum wire. In the overlap region, correct decay properties of the wire charge density are imposed manually by making the quantum wire nonincreasing along the direction of the interior normal vector of the boundary face of the quantum dot intersected by the quantum wire. Alternatively, the quantum wire charge density could be computed directly using 2D slices of the potential of the quantum wire transfer Hamiltonian for the computation of the 2D wave functions. With each of these approaches the total charge density in the overlap region is the sum of quantum dot charge and quantum wire charge.

33

a)

b)

0.07

0.07

energy [eV]

0.06

0.06

0.05

0.05

Figure 3.7: Onedimensional cuts through the eigenstates of a) the original Hamiltonian H b) the improved transfer Hamiltonian Hdot [note the suppression of the spurious states by Hdot ].

3.3

Conductance Extraction

If the lifetime of the (quasi)localised quantumdot states exceeds the inelastic scattering time inside the quantum dot, the dominant mechanism for charge transport from source to drain is sequential tunnelling through the quantum dot. For a given occupation conguration (i.e. a xed vector of occupation numbers ni of the singleparticle orbitals of the quantum dot) this transport process is schematically depicted in g. 3.8. In order for electron transport through a singleparticle orbital | in the quantum dot (with total electron number N ) to take place, the orbital must initially be unoccupied n = 0. Then, the source must supply an electron of energy , which is the energy needed to add an electron to the originally unoccupied orbital | . Finally, there needs to be an unoccupied nal state in the drain. In the constant interaction model the interaction energy is assumed to depend only on the total electron number N not the individual occupation numbers n of the singleelectron orbitals this may be

no occupied state

4

src EF

src 3

4 3 3

U U

drn 3

no free state

2 1

drn EF

Vsrc-drn

Figure 3.8: Sequential tunnelling mechanism for the transport of an electron through a xed occupation conguration of the quantum dot states.

,{ni } (N )

35

(N )

+ UN N +1 ,

(3.59)

where is the eigenenergy of the KohnSham orbital | at total electron number of N assuming FermiDirac lling of the individual orbitals according to [18], and UN N +1 is the change in KohnSham total energy of the quantum dot as the electron number is increased from N to N + 1 subject to the same assumption. The current onto the quantum dot may be written as a weighed sum over all possible singleparticle occupation congurations {ni } as Iin = e

{ni }

P ({ni })

src f (

,{ni }

src EF ) ni ,0

(3.60)

The corresponding expression for the current out of the quantum dot is Iout = e

{ni }

P ({ni })

1 f ( drn

,{ni }

drn EF )

ni ,1 (3.61)

The density of states of the leads is already incorporated into the tunnelling rates . If the tunnelling rates for the individual barriers are low this is a necessary condition for device operatation in Coulomb blockade regime inelastic scattering events will thermalise the electron distribution inside the quantum dot, before the second tunnelling process takes place. Therefore, in the limit of strong scattering, it is possible to employ equilibrium statistical mechanics on the quantum dot. The condition that the total current onto the quantum dot and the total current o the quantum dot should cancel may be used to dene a chemical potential for the quantum dot. In the general case, computation of the quantum dot chemical potential that results in current conservation is computationally expensive. Evaluation of the phase space average for Iin and Iout is expensive even for a single value of dot . Solving a nonlinear equation in dot even more so not even analytical derivatives for P (n = 1|N ) are known. Also, with increasing sourcedrain voltage the assumption of

36 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES full thermalisation of the electron gas on the quantum dot becomes increasingly questionable. Therefore, the treatment of the conductance of singleelectron transistors is restricted to the linear response regime src drn and EF ). After lengthy cal(innitesimal dierence between EF culation that has been reported elsewhere [9, 13] the linear response conductance of an SET is found to be G= = dI dV e kB T

2

EF ) . (3.62)

{n }

Peq (N )

N =0

EF ) ,

(3.63)

Peq (N )

N =0

Peq (n = 1|N ) 1 f (

EF )

. (3.64)

Expression (3.63) describes the current from the source onto the quantum dot, (3.64) the drain current, both of which are identical by construction. In (3.63) the tunnelling rates are evaluated using the (N +1) , since these are the orbitals that consingleparticle orbitals | (N ) have to be stitute the target state. Accordingly, in (3.64), the | used, since these occur in the initial state. For small electron numbers, the conditional probability Peq (n = 1|N ) for the occupation of singleparticle orbital , provided that the total electron number is N , diers in shape from the FermiDirac distribution f ( F ) In the limit of large N it approaches a

37

shifted FermiDirac distribution. An ecient numerical method for the computation of P (n = 1|N ) is described in section 3.6. This was used in the computation of the statistical terms in the conductance formulae; for the computation of the charge densities associated with the various possible N on the dot, shifted FermiDirac occupation factors were assumed.

3.4

Thermal Averages

The thermal average of the expectation value of an observable A in a quantummechanical system described by a Hamiltonian H is given by A = tr (AP) , where P is the equilibrium statistical operator. For a grand canonical ensemble P takes the form Pg.c. = 1 (HN) e , (3.66) (3.65)

Here, = tr (Pg.c. ) and Z = tr (Pcan ) denote the grand canonical and canonical partition functions, respectively; = 1/kB T , and N is the total particle number operator. If H and N commute, there exists a basis of simultaneous eigenstates of N and H. Consequently the grand canonical statistical operator simplies to Pg.c. = 1 H N e e 1 = eN e HN ,

N

(3.68)

where HN denotes the restriction of the system Hamiltonian to the subspace of N particle states. That means, that the grand canonical

38 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES state may be regarded as a statistical mixture of canonical states. If A conserves the total particle number, the grand canonical expectation value of A can be expressed by the expectation values of A in the various canonical states as A

g.c.

=

N

P (N ) A

(3.69)

where A N denotes the expectation value of A in the canonical state with total particle number N , and P (N ) is the probability for the occurrence of this total particle number in the grand canonical state. In a (simultaneous) eigenbasis | of the Hamiltonian H (and the number operator N) with eigenvalues (N ) H | =

(3.70) (3.71)

(3.72)

the equilibrium statistical operator becomes diagonal.12 Thus, taking the trace of the operator product A exp ( H) reduces to a simple sum tr A exp ( H) =

| A | | exp ( H) | A exp (

) .

(3.73)

Then, the expectation value of A for a canonical ensemble takes the form A

12 Taking

can

A exp ( ) , exp ( )

(3.74)

the matrix exponential (or more generally any analytical function of an operator) preserves diagonality, since all powers of a diagonal operator are diagonal.

3.5. STATISTICAL MECHANICS OF THE QUANTUM DOT whereas for a grand canonical ensemble we obtain A =

39

g.c.

A exp ( N ) , exp ( N )

(3.75)

3.5

Now we apply the results of the preceding section to the quantum dot of our SET. Assume that the energy of the system (consisting of the quantum dot and its environment) can be decomposed into a part that depends on the occupation of the individual levels and a part that depends only on the total electron number in the quantum dot13 Esystem ({ni }) = ({ni }) + E (

i

ni ).

(3.76)

Density functional theory strictly yields only the ground state energy and density, and this ground state is characterised by the occupation number vector ni = 1, 0, i<N . iN (3.77)

Nevertheless, arbitrary occupation number vectors {ni |ni {0, 1} i} here are treated as eigenstates of the the manyparticle Hamiltonian H. Within this approximation, both the statistical operators and the orbital electron number operators become diagonal in the {ni } base. Then, the equilibrium probability terms in Beenakkers conductance formula (3.62) may be rewritten as shown below.

the constant interaction model, all interaction terms either within the quantum dot or between the quantum dot and the environment will later be regarded as part of the latter term.

13 By

40 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES Probability for a xed vector of occupation numbers {ni }: 1 ( e

({ni })+E ( ni ) ni )

Peq ({ni }) =

(3.78)

=

N {ni }N

e ( eN

N {ni }N

({ni })+E (

ni )

ni )

e (

({ni })+E (

ni ))

=

N

Z (N ) e

=

N

e (F (N )N ) .

(3.79)

Here, F (N ) = kB T log Z (N ) denotes the Free Energy for the canonical N particle state. For notational convenience we have for the introduced the symbol {ni }N := {ni } i ni = N subspace of N particle states. Please note, that despite supercial similarity the quantity (T, , N ) := F (N ) N in the exponent of (3.79) is not the grand canonical potential (T, ) = F T, V, N (T, )

F N (T, ).

(3.80)

In the grand canonical potential , N = N (T, ) is implicitly dened by specifying T and . , however, explicitly depends both on and on N .

3.6. MONTECARLO / EXPECTATION VALUES Probability that the system has total particle number

i

41 ni = N :

Peq (N ) =

{ni }

Peq ({ni }) 1 1 e (

{ni }

ni ,N

= =

({ni }+E (N )N )

ni ,N

e (

{ni }N

({ni }+E (N )N )

=

N

e (F (N )N ) . e (F (N )N )

(3.81)

Probability that the singleparticle orbital |k is occupied, provided that the total electron number is N : Peq (nk = 1 | N ) = 1 Peq (N ) Peq ({ni })nk ,1

{ni }

i

ni ,N

{ni }

ni ,N

Peq ({ni })

{ni }

ni ,N

= e (F (N )E (N ))

{ni }N

({ni })

nk ,1 . (3.82)

3.6

As shown in the preceding section, the probabilities P (ni = 1|N ) can be evaluated as phase space averages ni N over the N particle sub space of the phasespace of the quantum dot. Likewise, the P (N ) exp (F (N ) N ) may be expressed in terms of phasespace averages , by rewriting the Free Energy F (N ) = kB T log Z (N )

N

T S (N )

(3.83)

in terms of the energy expectation value E N and the entropy S (N ) of the canonical N particle state. The entropy may in turn be expressed as an expectation value as shown below. S (N ) = 1 T 1 = T E

N

{ni }N

Since {ni }N P {ni }|N = 1, the second term may be included in the sum to yield S (N ) = kB = kB = kB P {ni }|N E {ni } log Z (N ) 1 eE Z (N )

{ni }

{ni }N

{ni }N

(3.85)

{ni }N

In this expression we recognise the structure of an expectation value, and thus S (N ) = kB log P ({ni }|N )

N

(3.86)

In order to make the task of phasespace averaging tractable, constant interaction is assumed inside each N particle segment of phasespace, i.e. EH , Exc and Excpot are assumed to depend only on N = i ni , not on the specic occupation number conguration {ni }. Thus, the dierence in energy between two occupation number congurations {ni } at equal N reduces to the dierence in KohnSham orbital energy Eorbital {ni } = i ni i,N . Still, the computational eort for direct evaluation of N will be prohibitive for large electron numbers, especially at elevated temperature. Then, the number of singleparticle orbitals #orb that need

43

to be taken into account will be considerably larger than the number of electrons, thus making the number of possible congurations, , very large. This has given rise to approxicard {ni }N = #orb N mations, e.g. restriction to a T = 0 groundstate (Slater rule) or replacement of the Free Energy F with the internal energy E and use of a shifted Fermi function (with F chosen such that the total electron number N is reproduced) instead of the Gibbs distribution. This called for the development of a MonteCarlo (MC) sampling scheme that allows for full evaluation of the statistical mechanics of the quantum dot at moderate computational eort even in the case of very large phase spaces [33]. Since a properly designed MonteCarlo scheme automatically detects the important segments of the phase space [34, 35], it eliminates the need for ad hoc approximations, and therefore allows us to study the validity of customary approximations. The thermal average of A in the canonical state with total electron number N may be written as A

N

= =

{ni }N

1 card(MN )

A {ni } ,

{ni }MN

(3.87)

provided that the set MN is chosen in such a way, that the number of occurrences of a microstate {ni } in MN is proportional to P {ni }|N . It has been shown by Metropolis [34] that this condition is automatically met, if MN is constructed as a sequence of states s1 , s2 , . . . {ni }N according to the following rules: Transition: sn sn+1 : 1. Choose a random state s energy: (s). 2. Accept s as sn+1 with probability P = 1, exp

(s) (sn ) kB T

44 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES The nite subsequences Mn N := {s1 , . . . , sn } of MN may be used to n obtain estimates A N for A N . n When estimating the error A N A N , it is important to note that the samples si are correlated. Therefore, the error is augmented by a factor of 2 + 1 relative to the uncorrelated case, being the correlation time of the sequence A(si ). In our implementation, only transitions that transfer a single electron to a dierent orbital are considered. This results in typical correlation times of about 4 sequence steps; the worst correlation time observed was about 50. A less restrictive transition matrix might help reduce correlation times and thus speed up convergence. But in contrast to the deterministic evaluation of phase space averages the MonteCarlo scheme never dominated the total simulation time; thus, little need was felt for optimisation at this stage. The algorithm has been tested between N = 1 and N 100 (i.e. in phasespaces with more than 1025 microstates!). Fig. 3.9 shows a comparison of the occupation numbers for a system of 84 electrons in a QD obtained with the MC method and with a Fermi distribution, respectively. The selfconsistent chemical potential in the latter took its minimum value w.r.t. a variation of the gate voltage. Thus, the oset of the Fermi curve from zero is related to the selfcapacitance of the QD. The agreement in g. 3.9 is excellent and proves the accuracy of the MC scheme.

45

2 Occupation probability (x 2)

2

1.5

1.5

0.5

0.5

0 -0.001 -0.0005 0 0.0005

0 -0.006

-0.004

-0.002 E - EF [eV]

0.002

Figure 3.9: Occupation number (including spin degeneracy) for a system of 84 electrons calculated by MC integration (circles) and from the shifted Fermi distribution corresponding to N = 84 (lines).

3.7

3.7.1

Simulation Results

Simulation of a SilicononInsulator SingleElectron Transistor

The simulations in this section are modelled on an experimental device manufactured at the Universit at T ubingen [27]. The simulation geometry is depicted in gure 3.10. The active region consists of a silicon nanowire with two constrictions dened by electron beam lithography and subsequent seize reduction by oxidation. Because of the increased lateral connement energy, the constrictions in the quantum wire serve as tunnelling barriers, and a quantum dot 20 nm in diameter is formed between them. The quantum dot is capacitively controlled by a pair of side gates. The whole structure is populated with electrons by applying a positive bias of 5.2 V to the back gate. All silicon in this structure is doped with 3 1018 cm3 of arsenic.

Figure 3.10: Simulation geometry of the singleelectron transistor of [27]. Both the silicon surface and an isosurface of the charge density are shown to illustrate quantum depletion. The whole structure is surrounded by oxide and sits on top of a silicon substrate serving as a back gate (not shown).

47

Figure 3.11 shows the Coulomb charging staircase and the linear response conductance curve of the silicononinsulator (SOI) single electron transistor (SET). In this plot, the tunnelling rates were not included in the computation of the conductance, because contrary to experiment each conductance peak in the simulated curve was about one order of magnitude higher than the previous one. This suggests that the tunnelling barriers in the simulated device are lower than in the experimental device. The input data for the simulation geometry consisted solely of a twodimensional micrograph (g. 3.1 on page 19) of the device and capacitance estimates. Therefore, it is not surprising that tunnelling rates with their exponential dependance on both barrier height and width should not be reproduced. It seems likely that the quantum dot is not solely dened by the geometry in the

Figure 3.11: a) Coulomb charging staircase and b) conductance curve of the SOI SET.

48 CHAPTER 3. NANOSCALE SINGLEELECTRON DEVICES simulated device the quantum dot potential well cannot hold 12 electrons in quasibound states as suggested by the experiment. Probably impurities or stray charges have increased the eective barrier height resulting in a more uniform peak height.

3.7.2

The eective mass anisotropy has a pronounced eect on the shape of the wave functions: depending on the orientation of the reciprocal eective mass tensor their spread along the transport direction varies so strongly that the tunnelling rates of corresponding states in dierent valleys diverge by up to 8 orders of magnitude. Figure 3.12 shows the eigenenergies and tunnelling rates associated with the dierent singleparticle wave functions of the quantum dot. Where applicable, particleinabox quantum numbers nx ny nz are used to label the wave functions; nx is the number of lobes along the transport direction, ny the number of lobes in the horizontal and nz in the vetical transverse direction. For wave functions that cannot be classied in this way, an isosurface of the probability density is shown. There is strong suppression of tunnelling for ny = 2 states relative e.g. to nz = 2 states. This results from the symmetry of the structure in y direction: at ny = 2 the maximum of the symmetric |ny nz = |00 wave function of the dominant subband in the channel coincides with a node of the quantum dot wave function. In z direction the situation is dierent. The quantum wire enters the quantum dot in the cylindrical bottom section, but is centred along the y axis (cf. g. 3.10). Therefore, there is no suppression of tunnelling for wave functions that have even nz . The straight lines joining series of states (e.g. 111211311411511 for the m max = mx orientation) correspond to an exponential increase of with singleparticle energy.

49

10 10

8 6 4 2 0

Tunnelling rate [s ]

112 113

10 10 10 10 10 10 10

2 4 6 8

111

211

121

ny=2

121

0.03

0.04

0.07

0.08

Figure 3.12: Sourcedot tunnelling rates of the singleparticle wave functions (particleinabox quantum numbers nx ny nz shown where appropriate).

3.7.3

Whereas in the silicon device, quantum dot and wires of the SET were dened by structuring the silicon, in this device a twodimensional electron gas (2DEG) forms at the heterointerface between the GaAs substrate and the AlGaAs layer separating it from the doping layer. This 2DEG is locally depleted by means of negatively biased surface gates. Gate layout and simulation geometry are shown in gure 3.13. If negative bias is applied to all six gates, it operates as a single electron transistor (cf. g. 3.14). Alternatively, only a single gatepair may be used to deplete the 2DEG. Then, a quantum point contact (QPC) is formed. The simulation results for this mode of operation are shown in section 4.2.2. Charging staircase and conductance for the GaAs/AlGaAs hetero structure operated in SET mode are shown in gure 3.15. The increase in peak conductance with increasing electron number is in agreement with the experiment. So are the capacitances extracted from measured and simulated data. The absolute values for the conductance, however, are far o. This is due to incomplete knowledge of the boundary conditions of the device: it is not known how the Fermi energy

Figure 3.13: FEM image (courtesy A. Forchel) and simulation geometry of the GaAs/AlGaAs split gate structure manufactured at the Universit at W urzburg.

51

Figure 3.14: Charge density inside the GaAs/AlGaAs heterostructure when operated as an SET.

varies parallel to the device surface at bias conditions far from equilibrium. It was tried to calibrate the surface energy for use in the SET simulations by comparison of simulated and measured conductances of the QPCs. But it turned out that QPC conductance is considerably less susceptible to changes in the surface energy than the SET conductance. Therefore, QPC conductance data insucient for the calibration of an SET simulation. For the SET simulation it was assumed that the rst conductance peak corresponds to the N = 0 1 transition in the quantum dot. Consequently, the surface pinning energy was adjusted to a value such that14 the rst electron is found inside the quantum dot in the vicinity of Vgate = 0.75 V. In SET operation mode minor alterations of the surface energy were seen to cause strong changes in the occupation of the quantum dot modifying the surface energy by as little as 2mV would change the electron number on the quantum dot by 1. This shows that largescale integration of such devices would require very

14 with

15 14.5 14 13.5 13 12.5 12 11.5 11 10.5 10 9.5 9 8.5 8 7.5 7 6.5 6 5.5 5 4.5 4 3.5 3 -1.8 10 10 10 10 10 10 10 10 10

-28

-30

-32

-36

-38

-40

-42

-44

-1.6

-1.4

-1

-0.8

Figure 3.15: Charging curve (solid line) and conductance (dashed) of the GaAs/AlGaAs SET.

rigid control of such process details as surface pinning energies. Prior to starting the actual conductance simulations for the SET, we ran a series of simulations on the change of the electron number on the quantum dot (without inclusion of the discrete charging mechanism) with both gate voltage and surface pinning energy. These simulations were performed at a device temperature of 0.3 K as reported by the experimental group in W urzburg [36]. At this low temperature, however, convergence turned out to be dicult: for some voltage values convergence occurred readily, but minor alterations would lead to situations in which convergence stalled. This prompted us to increase the simulation temperature from 300 mK to values of 1 K and 4.2 K. At 1 K the charge distribution was almost indistinguishable from the situation at 300 mK; a temperature of 4.2 K, however, resulted in signicant alterations of the charge distribution and, hence, the electrostatic situation. Since simulations at 300 mK and 1 K produce almost identical elec-

conductance [G0]

-34

#electrons

53

6 electron number

0 0.9

0.6

Figure 3.16: Comparison of the electron number on the quantum dot obtained from the full partition function with the electron number that is obtained by assuming Fermi occupancy of the KohnSham orbitals.

trostatics, no signicant alteration of the singleparticle eigenstates at equal total electron number in the quantum dot is expected. Thus, and in order to exploit the much faster convergence at 1 K, the self consistent singleparticle orbitals obtained from a simulation at 1 K were used for extracting Coulomb charging and conductance oscillations both at 1 K and 0.3 K (cf. g. 3.16 and g. 3.17). Interestingly, when the simulated conductance data then was compared to the experimental results, it turned out, that the shape of the rst conductance peak with T = 1 K perfectly matches the rst conductance peak of the experimental curve, whereas the same conductance peak computed with the reported experimental temperature of 300 mK is much narrower than the experimental peak (cf. g. 3.18). From this it was inferred, that the actual temperature inside the device during SET conductance measurement exceeds the 300 mK of the coolant inside the cryostat; thus, by simulations it was possible to extract information on an internal physical quantity of the device that is inaccessible by measurement. In g. 3.17 the tunnelling rates are excluded from the conductance calculation such that more conductance peaks can be displayed on a linear scale. If the eect of the variation of the tunnelling rates

8.00e11 Conductance without (a.u.) T = 0.3 K T = 1.0 K 6.00e11

4.00e11

2.00e11

0.00e+00 0.9

0.85

0.65

0.6

Figure 3.17: Simulated SET conductance at dierent temperatures (exclusive of tunnelling rates). with increasing electron number inside the dot is taken into account, there is a strong increase in peak height as the quantum dot gets fuller from the rst to the 18th oscillation the peak height increases by 20 orders of magnitude. The height ratio of subsequent conductance peaks is about 50 for low lling numbers. But for higher electron numbers this ratio decreases: near N 15 we obtain peak height ratios similar to those in the experimental curve (cf. g. 3.19 the conductance axis is still labelled with [a.u.] because of the incomplete knowledge of the pinning energy and its strong inuence on the conductance.15 These observations suggest that the onset of conduction in the experimental curve is in fact not identical with the N = 0 1 transition of the quantum dot: while being energetically allowed, the low N conductance peaks are kinetically suppressed due to the miniscule tunnelling matrix elements that arise from the small eective size of the quantum dot at low lling.

apparently better agreement with experimental data of the absolute conductance values of the simulations contained in [13] resulted from a bug in the implementation of the tunnelling rates.

15 The

55

0.15

conductance (2e /h)

0.10

0.05

0.00

0.74

0.72

0.70

0.68

Figure 3.18: Shape of the rst conductance peak: comparison between experiment and simulation results for T = 300 mK and 1 K (simulation data shifted and scaled). Outer gate bias: 1.1 V.

18 310

-33

Electron number

210 14 110 12

-33

-33

10 -0.45

-0.35

Figure 3.19: light line: charging curve; heavy line and circles: SET conductance (including tunnelling rates).

Conductance [a.u.]

16

Chapter 4

QuantumBallistic Transport

uantumballistic transport is phase conserving transport without inelastic scattering processes: electrons injected into the device through a contact are propagated coherently until they reemerge through either the same or a dierent contact. This type of transport requires that the mean free path between inelastic scattering events be signicantly greater than the device extensions. Please note that despite the similarity in name this transport mode is dierent from quasiballistic transport, a transport regime, in which mean free path and device extensions are similar in magnitude in this mode scattering is very important and is explicitly accounted for by solving the Boltzmann transport equation or the WignerBoltzmann equation. There is ample experimental evidence for quantumballistic transport (e.g. [37, 38, 39, 40]). In IIIV high electron mobility transistor (HEMT) structures quantumballistic transport has been observed over distances of several microns. Prerequisite for such large coherence lengths are epitactic material stacks of very high quality in conjunction with nonlocal modulation doping [41]. In modulation doping a very thin layer of doped semiconductor is incorporated into the material stack in the vicinity of a quantum well. 57

58

Because of the small extensions of the doping layer (high localisation energy required!) it is energetically more favourable for the electrons to reside in the quantum well than in the doped layer. This results in the formation of a twodimensional electron gas (2DEG) at a high quality (epitactic!) interface of undoped material layers. Thus the occurrence of inelastic scattering events is much reduced in comparison with locally doped structures; this leads to a strong increase in the electron coherence length.

4.1

The treatment of conductance as the quantumballistic transmission of electrons has become known by the name of LandauerB uttiker formalism [42, 43, 44, 45]. The expectation value for the particle current1 through a (d 1)dimensional hypersurface Q in a quantum system with d spatial dimensions is given by I =

Q

tr j (x)P , dd1 x n

(4.1)

where j (x) is the second quantised current density operator at position x, and P is the statistical operator of the system. In contrast to the treatment in section 3.5, here we are using nonequilibrium statistical operators, since the grand canonical state of a quantum system described by the equilibrium statistical operator exp (H N) carries zero current. For an arbitrary basis of singleparticle states |i with corresponding creation and annihilation operators c i and ci , the secondquantised current operator takes the form j (x) =

i,j

c i cj i|j 1 (x)|j .

(4.2)

Here, j 1 (x) denotes the current operator for a singleparticle state. By the correspondence principle, this operator must be the selfadjoint

1 The

ticles.

4.1. THEORY OF QUANTUM BALLISTIC TRANSPORT operator analogue of the classical current density expression j(x) = (x)v(x) = (x)p(x) . m

59

(4.3)

The particle density (x) corresponds to the projection operator x = |x x| onto the position eigenstate |x (in position representation this is a Dirac at x), and the momentum operator takes its usual form p = i . Thus, the oneparticle current density operator reads j 1 (x) = or alternatively j 1 (x) = |x x| . (4.5) 1 p |x x| + |x x| p , 2m (4.4)

From the form (4.5) it can be seen that it is the phase gradient arg( ) = 1/ ( ) of the wave function that drives the current. Hence, a purely real wave function carries zero current, whereas the current density of a plane wave aeikx equals j(x) = |a|2 k/m regardless of the choice of x. In a semiconductor, wave functions are more likely to be expanded in terms of Bloch functions than in a plane wave basis. Therefore, it is useful to look at the Bloch function x | k = u,k (x) exp(ik x). (4.6)

The mean velocity of an electron in this Bloch state is (cf. Appendix B) v (k) = 1 1 k| | k = k (k), m i (4.7)

where (k) denotes the dispersion relation inside the th band. This is equal to the group velocity of a wave packet centred around k. For a parabolic band structure

2

(k) =

k0

(k k0 )

1 (k k0 ), m

(4.8)

60

Within this approximation, the correct current is obtained by applying the singleparticle current operator (4.4) to the envelope wave function from the eective mass equation rather than the true wave 1 are replaced with the function, if simultaneously all occurrences of m 1 reciprocal eective mass tensor m . For the construction of an explicit form of the current expression (4.1) it is useful to introduce an eigenbasis of the (eective) single particle Hamiltonian h1 . For easier handling of the injection conditions at the terminals2 of our system it is useful to choose the basis inside each of the degenerate eigenspaces of h1 in such a way that the basis vectors satisfy scattering boundary conditions (cf. section 4.3.3). This allows us to classify each singleparticle wave function by its energy, by the terminal from which it is injected, and (except for one dimensional systems) by its transverse structure at a selected terminal, its spin, and (in indirect semiconductors) its valley index. For the remainder of this section the vectors of this special eigenbasis of h1 will be denoted by |i , where indicates the injecting terminal (e.g. {src, drn} for a twoterminal device) and i is a collective label for the remaining quantum numbers. Now, each terminal is allowed to supply particles to the system at a dierent chemical potential . All reservoirs are assumed to have a common temperature T ( = 1/kB T ). Then, in the absence of scattering the statistical operator takes the form P= 1 exp H c i, ci, , (4.10)

i,

=:P

terminal is a section of the system boundary with boundary conditions that allow current ow normal to the boundary. Often these boundary conditions are chosen as though an ideal waveguide with full translational invariance along its transport direction connected the system to a particle reservoir of chemical potential .

2A

61

The expectation value for the current density at position x can be written as j (x) = tr (j (x)P) = tr

i,; j,

=

i,; j,

i |j 1 (x)|j tr c i, cj, P

By introducing the oneparticle density matrix M with matrix elements Mi,; j, := tr c i, cj, P , (4.12)

this may be rewritten as the trace3 of the product of j 1 (x) with the transpose M T of the oneparticle density matrix. For noninteracting electrons4 , it is possible to compute the one particle density matrix for the density operator (4.10) in closed form. The Hamiltonian of the interaction free system has the form H=

i,

c i, ci, i .

(4.13)

=:P

(4.14)

Since this density operator contains only pairs of creation and annihilation operators with identical quantum numbers, the odiagonal terms of the oneparticle density matrix vanish: i, i,j , . Mi,; j, = n

3 This

(4.15)

trace is evaluated over the space of singleparticle wave functions, whereas in (4.10) and (4.11) the trace is taken over the whole Fockspace. 4 According to [45], this treatment may still be used to handle interaction on the level of a meaneld description.

62

This simplies the expression for the expectation value in (4.11) to j (x) =

i,

n i, i |j 1 (x)|i .

(4.16)

The average occupation numbers n i, can be computed from the density operator (4.14) as follows:

1

= tr(P)

i, ni, =0 j, 1

enj, ( enj, (

j, nj, =0

j )

j )

(4.17)

n i, =

tr c i, ci, P tr(P)

1

j )

e (

i )

(4.18)

Thus, the average occupation of each singleparticle orbital is just the Fermi function evaluated with the chemical potential of the injecting terminal. For a twoterminal system, {src, drn}, (in the absence of magnetic elds) the current densities i src|j 1 (x)|i src and i drn|j 1 (x)|i drn are equal in magnitude but opposite in direction. This allows us to dene ji (x) = i src|j 1 (x)|i src and rewrite (4.16) as j (x) =

i

(4.19)

Next, we turn to the computation of the current expectation values i src|j 1 (x)|i src . Usually (cf. e.g. [46]), it is assumed that the terminals, that couple our system to the reservoirs, can be described as

63

e system e

Figure 4.1: The simulation domain (system) is coupled to the reservoirs by ideal waveguides. perfect waveguides (cf. g. 4.1). This means that inside the associated waveguide a wave function injected from terminal may be written as a sum of products of a plane wave propagating along the waveguide with a transverse wave function. From the scattering direction e boundary conditions it is known, that each wave function inside its injecting waveguide contains only a single wavevector pointing into > 0); but due to scattering inside the device, there the device (k e may be multiple contributions (at most one per transverse mode) at wavevectors pointing out of the device. Consequently, each wave function may be identied by specifying its injection terminal and both its transverse mode t and its incident wavenumber k t , > 0 inside the injecting waveguide. This wavenumber can immediately be determined from the longitudinal kinetic energy in the injecting waveguide

kin ,,t

:=

t ,

(4.20)

where

64

and terminal waveguide . t is a function of the total energy the quantum numbers and t, that have been specied separately. Therefore, the double reference to injection terminal and subband in | t k t , may be eliminated by choosing the total energy as a new independent quantum number and writing | t . The wavenumber k t , (and consequently also the total energy ) is a continuous quantum number, giving rise to a Dirac normalisation of the wave functions. Except for an innitesimal contribution the whole probability density of each wave function resides in the innitely long waveguides outside the simulation domain5 . For convenience, let us introduce an arbitrary normalisation length L, such that the asymptotic amplitude of the incident plane wave in its supplying waveguide is 1/ L. In addition, we attach coordinates to the injecting waveguide , such that x is the coordinate along and y and z are coordinates in the cross the transport direction e sectional plane of the waveguide. Then, inside waveguide , each wave function |t that is injected into the system from terminal takes the form

injected wave

t 1 = eik , ( L

xyz |t

)x

t (y, z )

t , (

+

t

r(,t)(,t ) ( ) eik

)x

t (y, z ) , (4.21)

reected waves

is important for the discussion of the assumption that wave functions injected from dierent waveguides are orthogonal. The wave functions are bounded inside the system. Therfore, the overlap of the wave functions inside the nite system volume is nite. Also nite is the overlap in each waveguide: the scattering boundary conditions ensure that a wave function injected through waveguide has no contribution at kvectors pointing into the device at terminal = . The integral of exp(ik ), k R \ {0} over an arbitrary halfspace is nite. A nite overlap of normalised functions, however, signies orthogonal states (as discussed e.g. in [47, 48]). The only terms that might yield nonvanishing contributions are overlap integrals of outwards propagating waves in the waveguides, e.g. between reected parts of a wave injected at terminal and transmitted parts of a wave injected at terminal = . In the twoterminal case with symmetric potential, it can be strictly shown, that these contributions exactly cancel (from timereversal symmetry) [49].

5 This

65

whereas a wave function injected from terminal = may be written as t 1 t(,t)(,t ) ( ) eik , ( )x t (y, z ), (4.22) xyz |t = L t

transmitted waves

with the subband dispersion relations k t , ( ). The sum in the two terminal current density expression (4.16) can be decomposed into a sum over transverse modes and an integral over the k value k t , of the injected wave L =2 2

spin!

t 0

dk t , .

(4.23)

,i

4.1.1

In a quantum wire, the transverse wave functions t (x, y ) are localised, and therefore may be normalised to 1. The multiindex t of the transverse modes, then, simplies to a scalar index i t, that counts the subbands at the injecting terminal. In this situation, the current I (i, , ) carried by the wave function |i through a crosssectional plane x = x0 of waveguide is I (i, , ) = = i | j 1 (x0 , y, z ) |i dy dz e

1 k i , ( ) |r(,i)(,i ) ( )|2 k i , ( ) , (4.24) Lm i whereas for a wave function injected from a terminal = , the current takes the form 1 I (i, , ) = |t(,i)(,i ) ( )|2 k i , ( ). (4.25) Lm

i

j 1 (x0 , y, z ) The simple form of these expressions arises because e contains only derivatives with respect to x. Hence, for wave functions of the form x y z |f i = f (x)i (y, z ) we may write f i| j 1 (x0 , y, z ) |g i = dy dz e m f (x0 ) d g (x0 ) dx i|i . (4.26)

66

This eliminates all mixed terms between transverse modes i = i . In the remaining terms, f and g are equal. In most terms of eq. (4.24) and all terms of eq. (4.25) f is a simple exponential a exp(ikx), yielding a current contribution |a|2 k/m. The only term that requires closer attention is the transverse mode i in eq. (4.24). In this mode both a forward and a backward contribution are present 1 f (x) = eik L

, (

)x

+ r(,i)(,i ) ( ) eik

, (

)x

(4.27)

The associated current is (indices dropped for brevity) 1 eikx + r eikx )(ik eikx r ik eikx ) Lm 1 k 1 |r|2 + (re2ikx r e2ikx ) = Lm =0 1 k = (1 |r|2 ), Lm

Ii =

(4.28)

I =

1 Lm

d f

i

kB T

+ Z,i ( ) k i , ( )

|r(,i)(,i ) ( )|2 k i , ( ) )

i

kB T

i + Z,i ( i

+ is the 1D density of (forward propagating) states of subwhere Z,i band i in the waveguide connected to terminal .

Alternatively, the current may be expressed in terms of the k values at which the electrons are injected into the system instead of the values,

i

67

d

+ Z,i (

kB T |r(,i)(,i ) ( )|

i + Z,i ( i 2

) 1

k i , ( ) ki

, (

k i , ( )

2

kB T

)

i

|t(,i)(,i ) ( )|

k i , ( ) ki

, (

k i , ( ) . (4.30)

1 i In this form, each term is a multiple of the current L m k , ( ) carried by the incident plane wave component in the wave function | i .6 This allows the interpretation of the coecients of the partial currents as transmission and reection probabilities

T(,i)(,i ) ( ) := |t(,i)(,i ) ( )|

k i , ( ) k i , ( )

(4.31)

R(,i)(,i ) ( ) := |r(,i)(,i ) ( )|

k i , ( ) k i , ( )

(4.32)

In terms of these probabilities, the total terminal current for terminal may be recast as I = 1 Lm d f

i

kB T

+ Z,i ( ) 1

R(,i)(,i ) ( ) k i , ( )

i + Z,i ( ) i i

f

=

kB T

T(,i)(,i ) ( ) k i , ( ) . (4.33)

A true 1D system has no transverse subband structure, which eliminates the need for i/i summation. Also, there are only two terminals

6 Sign

68

k>0

spin!

L 2

k>0

(k ) dk k such that = (k )

1 L |(k )|k=k

(4.34)

1D = I

2 h

kB T

1 R ( ) f

T ( ) . kB T (4.35)

For = , the current must vanish. This implies that we may introduce a transmission probability T ( ), that is valid for both transport directions. 1 R ( ) = T ( ) =: T ( ), from which the current takes the form

1D I =

(4.36)

2 h

d T( ) f

f kB T

kB T

(4.37)

On the level of the eective mass approximation the Bloch coefcients of the wave function are approximated by the Fourier coecients of the envelope function (cf. e.g. [19, 20]) , this result, which was derived in the absence of a periodic potential, remains valid inside a semiconductor even for nonparabolic banddispersion. The reason for this lies in the fact, that the mean electron velocity associated with a Bloch function of wavevector k is the group velocity 1 (k); and, except for a factor of L/ , this is just the reciprocal of the (one sided) density of states. In any case, the integration domain for the energy in eq. (4.37) must be the support of the density of states. Often, experiments are performed for very small voltage dierences across the device. Then, the relevant quantity is the linear response

dI 7 dV V =0 .

69

G1D =

2e2 hkB T

4.1.2

The current through the twodimensional electron gas (2DEG) inside a quantum well can be computed in much the same way as in the quantum wire. The only dierence is the existence of a degree of freedom orthogonal to both the connement direction of the well and the transport direction. Therefore, the transverse mode label t (i, k ) acquires an additional continuous quantum number, the wavenumber k . Hence, when applied to quantum wells, in the expressions of the preceding section all summations over transverse modes must be augmented by a k integration

t

W 2

dk .

i

(4.39)

Here, W is the normalisation length for plane wave states in the additional direction. In contrast to the L for the longitudinal states, this W will not cancel out. It represents the lateral extension of the conductor, and therefore the current should be expected to be proportional to W . By applying (4.39) to equations (4.37) and (4.38), particle current and linear response conductance inside a quantum well (with only a single state in the quantisation direction) are found as

2D I

2 = W h

2m kB T h

d T ( ) F 1 2

sub

kB T

,

=

(4.40)

G2D

7 All

2e2 = W hkB T

2m kB T h

d T ( ) F 1

2 sub

kB T

(4.41)

the currents I in this section are probability density currents. Hence, electrical current (when carried by electrons) acquires a prefactor of e. 8 Note, that f < 0. Therfore, G > 0 for < (the electrical current direction is antiparallel to the particle current direction).

70

Here, the integration variable is not the total energy of the particle; it is only the forward energy, i.e., the energy that remains, when the kinetic energy associated with motion in the free direction (k ) is subtracted from the total energy. The expressions for the quantum well dier from their 1D equivalent by replacing Fermi functions with FermiDirac integrals, and by an additional factor of W 2m kB T = W , h T with the (transverse) thermal wavelength T = h/ 2m kB T . This factor may be interpreted as the eective number of kmodes that contribute to the current. The minus sign disappears on the transition from (4.38) to (4.41) because of the dierent sign conventions in the arguments of f and F (cf. eq. (3.24)).

4.2

4.2.1

Model Description

Except for the transmission probability T ( ) or, in the more general form, T(,t)( ,t ) ( ) , all the quantities in the current/conductance formulae are known or easily calculated, e.g. by solving the transverse Schr odinger equation for subband energies and transverse eigenmodes. The full computation of the transmission probabilities T is more involved and will be discussed in section 4.3.1. Before doing so, some approximation methods for the treatment of T shall be discussed. When applied appropriately, they can tremendously reduce the computational eort involved in the current computation without degrading the quality of the results. The simplest possible treatment for the transmission probability T is thermionic emission over a barrier (cf. e.g. [37], [50]). Despite its simplicity, it sometimes yields strikingly good agreement with experiment especially in the presence of energy barriers that are wide rather than high, such that tunnelling processes are strongly suppressed.

71

In the thermionic model, tunnelling and intersubband scattering are disregarded. Neglecting intersubband terms allows us to write the conductance for a system with multiple subbands as a sum of single mode conductances (eq. (4.38) for 1D, eq. (4.41) for 2D systems). Disregarding tunnelling processes results in a classical treatment of the transmission probability. Particles for which a classical trajectory through the device exists are always transmitted; if the terminals between which transmission is studied are separated by a classically forbidden region, transmission is zero. More formally, the energy of the particle is compared to the maximum max of the potential (or rather the maximum of the subband energy of the transverse mode in which it is injected, if the system is not purely onedimensional) between the injecting and the extracting terminal. If Vmax the particle is transmitted, otherwise it is always reected. Thus, the expression for the transmission probability may be written as T ( ) = (

max ).

(4.42)

In this approximation, the linear response conductance of a (quasi) onedimensional (spindegenerate) system may be written in closed form as 2e2 G= h f (

i

F

(i) max )

(4.43)

with i denoting the transverse subband index. The prefactor G0 = 2e 2 1 is the quantum conductance of a single (spin h = (12.9 k) degenerate) 1D channel. At low temperatures (subband spacing greater than kB T ), the channels are activated onebyone, giving the conductance curve a staircaselike appearance.

4.2.2

The splitgate GaAs/AlGaAs structure, that has already been discussed in the context of SET simulation (cf. section 3.7.3) can also be operated as a quantum point contact (QPC). In this mode of operation, only one pair of gates is operated at a time (the remaining gates were left oating). The selected gate pair is negatively biased

72

Figure 4.2: Simulated charge density inside a quantum point contact (QPC).

6.0 5.0

Conductance (Go)

upper gates (meas.) lower gates (meas.) simulation (1 Kelvin)

1.0

0.5

0.0

Figure 4.3: Thermionic current through a QPC experimental data for two nominally identical QPCs and simulation results.

73

in order to deplete the 2DEG underneath (cf. the charge density plot in g. 4.2). Since the upper and the lower gate pair in the device are (nominally) identical, the corresponding QPCs should have the same conductance. In g. 4.3 experimental results from the two nominally identical QPCs (labelled upper gates and lower gates, respectively) are shown together with the linear response conductance obtained from the thermionic emission model. Conductance is graphed versus the bias of the gates that dene the QPC. The dierence between the two identical contacts is of the same order as the dierence between experimental and simulated conductance. Better agreement cannot be hoped for, since that would require the simulation results to be more accurate than the device description on which the simulation is modelled. The work function s of the exposed GaAs surface may be used as a tting parameter to shift the simulated curve to the position of each of the experimental curves. But because of the large uncertainty in the experimental value of the QPC turnon voltage the usefuleness of such a calibration would be limited.

4.3

Longitudinal Tunnelling

For systems with a high barrier (compared to kB T ) having a width of the order of the electron wavelength the thermionic emission model strongly underestimates the current. Here, tunnelling eects dominate the current. Hence, a tunnelling inclusive model for the transmission probability is nedded. Transmission models that include tunnelling may be constructed on dierent levels of complexity. The simplest possibility (as used in [51]) neglects intersubband terms and treats longitudinal tunnelling on the level of the WKB approximation: Ti ( ) =

extr vi ( ) inj vi ( ) xextr

exp 2

xinj

i (x) dx

(4.44)

where i ( kin ) := 1 ( kin ) 2m i, kin is the imaginary wave number corresponding to the negative kinetic energy kin , and i (x) is odinger equation at the ith subband energy from the transverse Schr position x.

74

Since the WKB method discards the exponential increasing part of the wave function, it is blind to resonance phenomena. This may be remedied by using the full 1D Schr odinger equation for the computation of T . The most general treatment of the transmission probability (at least within the context of quantumballistic transport) consists in solving the full 2D/3D (for quantum wells/wires) Schr odinger equations with open boundary conditions. This restores all intersubband coupling terms, thus allowing for full evaluation of the current formula (4.33). One nal remark before stepping over to the discussion of the open 3D Schr odinger equation: in the numerical evaluation of the conductivity with the inclusion of tunnelling contributions it is important to have high enough upper integration limits. Since some of the methods for the computation of T ( ) are numerically intense, it is tempting to use too low a value for the upper limit of the energy integration, e.g. the higher of the two Fermi energies involved plus a few kB T . While, this may be a good choice (especially for very thin, very high barriers), it can lead to a massive underestimation of the current in situations in which the transmission probability grows faster with increasing energy than the thermal occupation factor decreases (thermally assisted tunnelling). To avoid this, it is necessary to raise the upper integration limit to the barrier maximum of the lowest subband (plus a few kB T ).

4.3.1

The Hamiltonian of an open quantum system possesses a continuous spectrum. Therefore, the Schr odinger equation needs not be treated as an eigenvalue problem. Instead, it is possible to select an energy (which is known to reside in the spectrum of H) and solve the Schr odinger equation as a boundary value problem for a partial dierential equation. For example, on a cuboidal simulation domain (x, y, z ) [0, xmax ] [0, ymax ] [0, zmax ], one might formulate the problem

2

1 + V (r) m

(r ) = 0,

(4.45)

4.3. LONGITUDINAL TUNNELLING with boundary conditions (0, y, z ) = f (y, z ), (0, y, z ) = g (y, z ), x = y=y = z=0 =

max

75

y =0

z =zmax

= 0.

(4.46)

2 2 2m m m 2 x x x (r) = 2 V (r) 2 (r) 2 (r). x2 my y mz z

(4.47)

Equation (4.47) could immediately be mapped onto a nite dierences expression on a tensorproduct grid. However, doing so places very strict restrictions on the grid. The spacing of the xpoints must be so small, that x k is small for all wavenumbers k that gure in the problem. Along the y and z directions the situation is typically less problematic, because in a typical quantum wire the extensions along the transport direction (x) are much larger than in the transverse directions (y , z ). Therefore, it is a good idea to restrict the real space representation of the wave function to the transverse directions and treat the transport direction in a planewave expansion10 , as shown in the next section.

4.3.2

1 On each interval x In := [ 1 2 (xn1 + xn ), 2 (xn + xn+1 )], the potential V (x, y, z ) is approximated by V (xn , y, z ). Then, the transverse Hamiltonian

H (x)

(n) H

1 1 + y m z m y y z z

+ V (xn , y, z ) (4.48)

assuming a homogeneous reciprocal eective mass tensor with its principal axes along the coordinate axes 10 Alternatively, Airy functions could be used; this would result in the potential being treated as piecewise linear instead of piecewise constant.

9 and

76

also is constant on the interval, and the xderivative of its eigenfunc(n) vanishes. Therefore, for x In the adiabatic decompotions |i sition of the Schr odinger equation is exact, and for each i and we obtain solutions of the Schr odinger equation of the form (x In , y, z ) = eiki

(n )

y, z |i

(n)

(4.49)

where the wavenumbers are given by i (xn ) 2m x , i (xn ) 0 (n) ki = i 2mx i (xn ) , otherwise.

(4.50)

An arbitrary wave function on the whole simulation domain, then, may be written as (r) =

n

I (x) n

ai eiki

i

(n)

(n )

(xxn )

+ bi eiki

(n)

(n )

(xxn )

y, z |i

(n)

(4.51) Here, I denotes the characteristic function of the interval I . For n convenience, the exponential terms have been rewritten in such a way, that they vanish at the grid planes xn . For a potential without singularities, the wave functions must be continuous and possess a continuous rst derivative. Enforcing these conditions at the interval boundaries yields 11 aj

j

(n+1) (n+1) 1 xn 2 i kj

e

!

+ bj

(n )

(n+1)

e 2 i kj

(n+1)

xn

|j

(n+1)

=

i

ai e 2 iki

(n)

xn

+ bi e 2 iki

(n)

(n )

xn

|i

(n)

(4.52)

and kj

j (n+1)

aj

(n+1) (n+1) 1 xn 2 i kj

bj

(n+1)

e 2 i kj

1

(n+1)

xn

|j |i

(n+1)

=

i

11 Notation:

ki

(n)

ai e 2 iki

(n)

(n )

xn

bi e 2 iki

(n)

(n )

xn

(n)

. (4.53)

xn := xn+1 xn

(n)

77

With the orthogonality relation (n) i|i = i,i , one of the two summations in (4.52) and (4.53) may be collapsed. Then, provided (n+1) that all the kj are nonzero, the coecients on slice n + 1 can be written in terms of the coecients on slice n as aj

(n+1)

(n+1)

j |i j |i

(n)

+ 1 and bj

(n+1)

ki

(n)

(n+1) kj

e 2 iki

(n )

xn (n) (n+1) bi

(n)

(4.54)

(n+1)

j |i j |i

(n)

+ 1+

ki

(n)

(n+1) kj

e 2 iki

(n )

xn (n) (n+1) bi

(n)

. (4.55)

Equations (4.54) an (4.55) may be combined into a vector equation a(n+1) b(n+1) =M

(n)

a(n) b(n)

(4.56)

4.3.3

In the formulation of the conductance formulae in section 4.1, the wave functions were assumed to full scattering boundary conditions at the terminals. In this type of boundary condition, the wave function is decomposed into terms propagating into the system and terms propagating out of the system. The coecients for terms propagating into the system are xed, whereas no restriction is placed on the terms propagating out of the system.

78

In the notation of the preceding section, this means, that the coefcients for forward propagating states at x = 0, a(0) , as well as for backward propagating states at x = xmax , b(nmax ) , are specied. This type of boundary conditions contains exactly the same amount of in (Cauchy boundary formation as the specication of both and x conditions) at x = 0 (this xes the a(0) and the b(0) ) or Dirichlet conditions at both x = 0 and x = xmax (this xes a(0) + b(0) and a(nmax ) + b(nmax ) ).12 This proofs, that for xed a(0) and b(nmax ) and at an arbitrary energy a unique solution of Schr odingers equation 13 always exists. In the expression for the current (4.33), summation runs over states that inject only into a single subband i at a single terminal. In the twoterminal case, such functions are specied by aj

(0)

= i,j ,

bj

(nmax )

=0

(4.57)

(0)

= 0,

bj

(nmax )

= i,j

(4.58)

for injection from the right. The transmission and reection probabilities (4.31) and (4.32) for these wave functions take the form kj

(nmax ) (0) ki (0) kj (0) ki (nmax ) 2

Tij = Rij =

aj bj

(4.59)

(0)

(4.60)

lateral Dirichlet conditions in (4.46) were already applied during the computation of the lateral wave functions. 13 Note, that this statement is not in disagreement with the possibility of a discrete spectrum of the Hamiltonian, when restricted to the state of physical states (e.g. elimination of formal solutions that exponentially increase towards innity and are not even Dirac normalisable).

12 The

(0) (0) 2

79

Tj i = Rj i =

(nmax )

bj

(4.61)

2

(nmax

(n ) ki max

aj

(nmax )

(4.62)

for injection from the right. Therefore, the coecient vectors a(nmax ) and b(0) for the outward propagating states must be computed from the the injection coecients a(0) and b(nmax ) . This is conventionally written in matrix form

(0) a(nmax ) (0,nmax ) a = S . b(0) b(nmax )

(4.63)

4.3.4

Formally, the scattering matrix may be obtained by writing a(nmax ) b(nmax ) = M(nmax 1) M(1) M(0) =: Mtot a(0) , b(0) a(0) b(0) (4.64)

with the total transfer matrix Mtot . In block matrix notation this equation reads a(nmax ) = b(nmax )

14 Unfortunately,

Mtot 0 ,0 Mtot 1 ,0

Mtot 0 ,1 Mtot 1 ,1

a(0) . b(0)

(4.65)

terminology is not uniform in this branch of physics. For example, [52] uses the above denition for the scattering matrix, whereas in [53] the inverse of the transfer matrix is called scattering matrix. Other authors use yet other denitions.

80

Assuming a(0) and b(nmax ) as known and solving for a(nmax ) and b(0) yields

1 (nmax ) b(0) = M M1,0 a(0) , 1 ,1 b

(4.66)

1 (nmax ) 1 (0) = M0,0 a(0) + M0,1 M M0 ,1 M . (4.67) 1 ,1 b 1 ,1 M1 ,0 a

1 M 0 ,0 M0 ,1 M 1 ,1 M1 ,0 1 M 1 ,1 M1 ,0 1 M0 ,1 M 1 ,1 1 M 1 ,1

(4.68)

Unfortunately, this scheme is numerically unstable in long devices especially, if we are not only interested in the transmission and reectance coecients a(nmax ) and b(0) but in the whole wave function, and therefore need a(n) and b(n) for all n = 0, 1, . . . , nmax . The reason for this is numerical overow/underow that may arise because in the multiplication of the partial transfer matrices exponentially growing and exponentially decaying terms exp(x) are kept separately, and loss of precision when at the end they are combined into the scattering matrix.

4.3.5

Recursive Construction of S

In order to improve on the numerical stability of the forward or direct multiplication method, a recursive construction scheme for the scattering matrix can be used. In this scheme, the scattering matrix is assembled slice by slice. The transfer matrix for each new slice is immediately incorporated into the scattering matrix, before the next slice is added. That way, forward and backpropagating terms are mixed as soon as possible, which makes the numerics much more docile. In the preceding section it was shown, how a transfer matrix can be converted to a scattering matrix. When applied to the transfer matrix M(0) (as dened in (4.56)), equation (4.63) yields the scattering matrix a(0) a(1) = S (0 , 1) . b(0) b(1) (4.69)

81

This matrix shall serve as the starting point for the recursive construction scheme S(0, n), M(n) S(0, n + 1). For greater ease of notation the backward transfer matrix B(n + 1) := M(n)

1

(4.70)

(4.71)

is introduced (all matrix arguments refer to the slice indices in the coecient vectors on which the matrix regularly operates). Then, the starting equations for the insertion of the slice (xn , xn+1 ] into the scattering matrix are a(0) a(n) = S (0 , n ) , b(0) b(n) and a(n+1) a(n) = B(n + 1) . b(n) b(n+1) (4.73) (4.72)

From these equations, a(n) and b(n) may be eliminated to yield [52] S1,1 B1,0 B0,0 S0,1 B1,0

0 =

a(n+1) b(0) S1,0 S0,0 S1,1 B1,1 S0,1 B1,1 B0,1 a(0) . (4.74) b(n+1)

For brevity, the notation S = S(n), B = B(n + 1) has been used. This may be rewritten in more explicit albeit less compact form as S0,0 (0, n + 1) = (B0,0 S0,1 B1,0 )1 S0,0 S0,1 (0, n + 1) = (B0,0 S0,1 B1,0 )1 (S0,1 B1,1 B0,1 ) S1,0 (0, n + 1) = S1,0 S1,1 B1,0 S0,0 (0, n + 1) S1,1 (0, n + 1) = S1,1 B1,1 S1,1 B1,0 S0,1 (0, n + 1).

(4.75)

Successive application of these equations starting with S(0, 1) from eq. (4.69) (or alternatively with S(0, 0) = ) yields the full scattering matrix S(0, nmax ) after nmax 1 (or nmax ) steps.

82

4.3.6

When computing the charge density inside ballistic devices, there are two possibilities for the treatment of the charge density. A local equilibrium charge density can be used on each slice; this corresponds to a purely classical treatment and, therefore, is usually appropriate when computing the properties of devices inside which tunnelling currents are small. Alternatively, the injected charge density may be computed. This charge density is obtained by explicit integration of the charge density of the full wave functions from the open boundary Schr odinger solver

(r) = gval

v i

inc Zv,i, ( )f

v,i,

Here, is the injecting terminal, v the valley index15 and i the transverse mode index. v,i, is the subband bottom energy of subband i in valley v at terminal . The densities of state Z inc are onesided densities of state inclusive of spin degeneracy. The index in the wave function denotes injection energy. Evaluation of the injected wave function v,i,, at arbitrary x positions is equivalent to the computation of a(n) and b(n) for any n. In principle, these coecient vectors can be obtained by using the scattering matrix S(0, nmax ) to convert scattering boundary conditions a(0) , b(nmax ) to Cauchy boundary conditions a(0) , b(0) . The remaining coecients follow from equation (4.56). But as in the forward construction for the scattering matrix, this forward scheme for the coecient vectors suers from exponential error propagation and, therefore, is unsuited for the actual computation of the wave function. Again, this may be remedied by using a scattering matrix approach [52]. To link a(n) and b(n) to the scattering boundary vectors a(0) and b(nmax ) , the two scattering matrix equations a(n) a(0) = S (0 , n ) , b(0) b(n) may be employed.

15 A

(4.77)

83

From these equations the quantities a(nmax ) and b(0) may be eliminated. The resulting expressions for a(n) and b(n) are a (n) = S0,1 (0, n)S1,0 (n, nmax )

1

(4.78)

S1,0 (n, nmax )S0,0 (0, n)a(0) + S1,1 (n, nmax )b(nmax ) . (4.79) While the injected charge density includes longitudinal coherent effects, scattering is omitted entirely. This results in strict energy conservation inside the device; and consequently bound states of energies lower than the lowest transverse subband energy at either of the terminals do not contribute to the charge density, because there is no energy conserving way to populate them. Since even minimal scattering is sucient to populate such states, a more physical model of the device might be obtained if their lling were enforced explicitely.

4.3.7

If a nonnegligible bias is applied between the terminals of a ballistic device, the Fermi energy inside the device ceases to be dened, and the charge density may dier signicantly from an equilibrium charge density. For devices in which tunnelling electrons have little inuence on the electrostatics, this nonequilibrium charge density may be modelled on the level of a classical treatment of the transport direction [54] as shown in g. 4.4. Up to the barrier peak energy max both left and right propagating states are populated according to src F drn for x < xmax ( F for x xmax ) because all injected electrons in the classical picture are reected back to their injection terminal. For energies greater than max all electrons are transmitted over the barrier. Therefore, right propagating states are populated according to src F , drn whereas left propagating states are populated with F [50, 55]. The

84

src

F

max

drn

F

xmax : both +k ( ) and k ( ) contribute to the charge density; : only the right travelling (+k ) plane wave states are occupied. Figure 4.4: Ballistic nonequilibrium charge density (at T = 0; tunnelling neglected). charge density then may be written as16 split (r) =

v

v,i max

y, z |i

i Zv,i (

(x)

1 + 2

d

v,i (x)

)f

d

v,i max

src Zv,i f

src

:=

Here, densities of states encompass both positive and negative k values. For devices with sizable tunnelling currents, this treatment may be too rough. Here, the charge density has to be computed from the

16 The

85

src

F

max

tunnelling contribution to

drn

F

xmax Figure 4.5: The injected charge density automatically accounts for dierent contact Fermi energies. The lighter shading of the tunnelling contribution indicates lling factors < f < 1 for some nonzero . full 2D/3D wave functions according to equation (4.76). Please note, that this expression automatically treats dierent Fermi energies at the terminals in the correct way (cf. g 4.5).

4.4

Simulation Results

The results in this section were obtained from hypothetical double gate MOSFET devices similar to the one studied by Lundstr om et 17 al. in [56]. The geometry of the devices studied can be seen from gure 4.6. In all simulated devices gate oxide thickness was 6 A. The gate length was varied between 3 nm and 30 nm. Two values (1 nm, 3 nm) were used for the silicon body thickness18 . In the derivation of the expressions for the current/conductivity we make use of the fact that the wave functions19 asymptotically approach a linear combination of a forward and a backward propagating plane wave. The implementation of the conductance expressions in

contrast to the use in this work, Lundstr om takes ballistic to mean quasi ballistic and solves the Boltzmann transport equation, thereby neglecting longitudinal quantum eects. 18 Recently, an experimental group at the NTT laboratories (Japan) actually succeeded in fabricating doublegate MOSFETs with these small lm thicknesses [57]. 19 in the multiband case: the coecient function to each transverse mode

17 In

86

0.6 nm

source

drain

ND = 2 1020 cm3

NA = 1014 cm3

ND = 2 1020 cm3

1.0 nm 0.6 nm

10 nm

gate

10 nm

silicon

SiO2

Figure 4.6: Geometry of the SOI doublegate MOSFET structure. simnad assumes, that this asymptotic behaviour exactly describes the wave functions at the terminal planes. The validity of this assumption was checked by simulations, results of which are depicted in g. 4.7. The probability density (integrated over the crosssection) of a wave function injected from the left terminal at = 0 is shown together with the conduction band prole. Please note the small number of sampling points used in the computation of the wave function. This is only possible because of the analytical ansatz for the wave function on each slice. With a nite dierence treatment, a much greater number of sampling points ( 5 per halfwave) would have been necessary. Far enough from the barrier, the summed up charge density of all the wave functions varies only slowly with distance. Therefore, the coarse discretisation shown here is sucient to yield all the relevant data. At Vgate = 0 the channel is closed, and the entire incident probability density ux is expected to be reected at the barrier. Therefore (since intersubband coupling terms turned out to be negligible in this device), the wave function must asymptotically approach a phaseshifted sine wave of twice the amplitude of the incident wave. Using the circled points of the wave function for a leastsquare t to a sinewave resulted in the dashed curve. It can clearly be seen, that the sinelike behaviour is reached very quickly outside the barrier. For the present device, the assumptions of at bands and plane waves at the terminals are clearly justied. In gure 4.8 the thermionic excitation current over the barrier (cf. section 4.2.1) is compared to the current from the full scattering matrix. This latter treatment results in the inclusion of both tunnelling

4.4. SIMULATION RESULTS 2.0 1.5 ||2 1.0 0.5 0.0 potential [eV] 0.4 0.2 0 -0.2

87

: : : :

20 30 40 distance [nm] sine function t to the wave function outside the barrier. data points for which was computed. data points used in tting the sine. energy at which the wave function was computed.

10

Figure 4.7: Numerical results for a leftincident wave function in the SOI doublegate MOSFET.

and quantum reection eects. Due to the neglect of tunnelling contributions to the current, the I V characteristic for the thermionic current begins to rise later than the current obtained from the full scattering matrix (labelled tunnelling current in g. 4.8). As soon as the gate voltage is high enough to obtain a at band condition along the channel, the thermionic current becomes independent of the gate voltage, because the potential maximum featuring in equation (4.42) is xed by the doping and does not depend on Vgate beyond at band. In contrast, the scattering matrix current in the turnedon channel

88

0 -1 0 1 2 3 4 5 6 7 8 Vgate [V] Figure 4.8: Full scattering matrix current and thermionic current through the SOI MOSFET with 1 nm body thickness and 3 nm gate length. The full formalism aords both to tunnelling contributions to the current in the subthreshold regime and to quantum oscillations in the oncurrent (in real devices typically masked by series resistance).

typically is smaller than the thermionic current, because quantum mechanically there is some probability for quantum reection even at energies above the barrier maximum. Full transmission is only obtained as discrete resonance energies; hence, the oscillations in the oncurrent of the MOSFET.20 In the simulations leading to gure 4.8, a local equilibrium charge density was used; the scattering matrix computation for the current extraction was applied as a postprocessing step, once converthese simulations, contact resistances were not taken into account. This series resistance is likely to mask the quantum oscillations in real devices.

20 In

contact doping: 10 cm , 200 samples for kforward

19 3

89

3

20

10

15

10

10

adiabatic rho (Vsd = 0) injected rho (Vsd = 0) injected rho (Vsd = 0.5 V) 0 10 20 30 40 50

Vsd=0.5 V

50

Figure 4.9: SOI MOSFET: conduction band edge and charge density along the centre of the channel at Vgate = 0. gence of the adiabatically decomposed KohnSham equations has been reached. Furthermore, the device was operating in linear response, allowing us to use a single Fermi energy throughout the channel. Figure 4.9 shows the eect on charge density and potential if one or both of these simplications are abandoned. The local equilibrium charge density (dotted lines) exhibits a very deep ditch between source an drain: charge density drops by ten orders in magnitude, corresponding to a barrier height of about 0.6 V.21 If longitudinal tunnelling contributions to the charge density are taken into account by inserting the scattering matrix computation for the wave functions into the selfconsistency loop (solid line, injected rho), the drop in charge density inside the barrier is strongly reduced. Applying a forward

21 Simulations

90

tSi=1nm, VG=0V, VD=1V, depth=0.5nm

3

20

20

10

10 10 10 10 10

18

16

14

12

10

1DSP 2DQB

10

10

15 20 25 Position [nm]

30

35

Figure 4.10: Lateral density proles in the middle of the channel. Local equilibrium charge density from 1D Schr odingerPoisson and injected charge density from selfconsistent quantumballistic (QB) simulations. In very short devices, wave function penetration into the barrier may have a marked eect on the electrostatics.

bias of half a volt shifts the minimum of the charge density distribution towards the drain, because electron injection from the drain side is reduced electrons are supplied by the drain at lower energies hence, they see a much wider and higher potential barrier. With respect to the injected charge density at zero bias, the right ank of the injected charge density at Vsd = 0.5 V is shifted outward by 3.7 nm. This is accompanied by a lowering of the barrier maximum (drain induced barrier lowering) as can be seen from the insert. In gure 4.10 local equilibrium (dashed lines) and selfconsistently injected (solid lines) charge density proles are shown for doublegate MOSFETs of various gate lengths. Figure 4.11 shows a comparison of transfer characteristics obtained by dierent models for MOSFETs

91

gate length: 3 nm

107 109 I [A/m] 1011 1013 1015 10

17

gate length: 5 nm

10

6

1DSP 2DQB (sc) 2DQB (nsc)

1016 10 1.5

18

1019 0.5

0.0

1.0

1020 0.5

0.0

1.5

gate length: 7 nm

10

6

gate length: 10 nm

10

6

18

1DSP 2DQB (sc) 2DQB (nsc)

1016 10 1.5

18

1020 0.5

0.0

1.0

1020 0.5

0.0

1.5

gate length: 14 nm

10 10

6 8

gate length: 20 nm

10

6

1DSP 2DQB (sc) 2DQB (nsc)

18 20

1016 10 1.5

18

0.5

0.0

1.0

1020 0.5

0.0

1.5

Figure 4.11: Transfer characteristics of SOI double gate MOSFETs by various models. Vdrain = 1 V. Silicon body thickness: 1 nm.

92

gate length: 3 nm

10

6 6

gate length: 5 nm

10 107 108 109 1010 1011 1012 1013 1014 1015 1016 0.5 1.5

1DSP 2DQB (sc) 2DQB (nsc)

0.0

1.5

gate length: 7 nm

106 107 108 109 1010 1011 1012 1013 1014 1015 1016 1017 18 10 10

6

gate length: 10 nm

108 1010 1012 1014 1016 10 1.5

18

I [A/m]

0.5

0.0

1.0

1020 0.5

0.0

1.5

gate length: 14 nm

10 10

6 8

gate length: 20 nm

10

6

1DSP 2DQB (sc) 2DQB (nsc)

18 20

1016 10 1.5

18

0.5

0.0

1.0

1020 0.5

0.0

1.5

Figure 4.12: Transfer characteristics of SOI double gate MOSFETs by various models. Vdrain = 1 V. Silicon body thickness: 3 nm.

tSi=1nm, VDS=1V

93

10 10 10 10 ID [A] 10 10

10 12 14

QB

16 18 20 22

10 24 10 10 10

26 28

QDD

20

Figure 4.13: Drain current versus gate length in the subthreshold range for a silicon body thickness of 1 nm. Anisotropic eective mass was emulated in the QDD simulations by compressing the geometry along the x axis by a factor of mlong /mtrans 2.2. with a silicon body thickness of 1 nm and various channel lengths. Each of the graphs depicts the current computed from a driftdiusion simulation on top of a 1D Schr odingerPoisson simulation (1DSP)22. Heavy dashed lines are used for the results of a quantumballistic current computation on top of a 1D Schr odingerPoisson charge density; heavy solid lines denote the results of quantumballistic (QB) current computations using the selfconsistently (sc) injected charge (no Fermi energy dened inside the device). Figure 4.12 shows the corresponding graphs for a silicon body thickness of 3 nm. In both cases it can be seen that the current in the devices with a gate length of 20 nm is entirely thermionic: the driftdiusion and the quantumballistic simulations exhibit the same subthreshold swing.

22 dessis ise

94

gate

= 5 nm

100 102 104 106

100 102 10

4

gate

= 7 nm

4

10

1

100

gate

0.5

0.0

gate

0.5

1.0

= 10 nm

= 14 nm

Vsd = 50 mV Vsd = 200 mV Vsd = 800 mV

0.5

0.5

1.0

Figure 4.14: Idrain [A/m] vs. Vgate [V] of doublegate MOSFETs of 1 nm body thickness and gate length at various sourcedrain voltages. At 3 nm and 5 nm gate length the subthreshold current is dominated by the tunnelling current the subthreshold slope of the quantum ballistic current is much smaller than that of the driftdiusion current. Between 7 and 14 nanometres the I V curves show mixed characteristics. As the channel is closed by increasingly negative gate voltages, the current at rst drops with a slope close to that of the thermionic characteristic. Eventually, however, the curve bends up and approaches the tunnelling slope for more negative gate voltages. In the three nanometre case the subthreshold swing is further reduced by a pronounced electrostatic shortchannel eect. Comparison with quantum driftdiusion (QDD) simulations using the density gradient model of [32] has shown that at least for

95

devices with a silicon body thickness of 1 nm the density gradient method is capable of predicting the sourcedrain tunnelling of these nanoscale MOSFETs correctly provided that the source-drain voltage is not too large (cf. g. 4.13). Since at the time of writing the QDD implementation inside dessisise is restricted to isotropic eective mass, the anisotropy was manually incorporated into these simulations by reducing the longitudinal extensions of the transistors by a factor of mlong /mtrans 2.2. This scaling of course introduces some error in the electrostatics of the device. But this turned out to be a small eect compared to the huge impact of a modied tunnelling mass on the tunnelling current. For devices with a silicon body thickness of 3 nm, the agreement between quantumballistic results and QDD results is much worse. The reason for this is, that in the transistors with 1 nm body thickness only the valley with the large eective mass component along the quantisation direction contributes to the current. In the 3 nm case, it can clearly be seen from quantumballistic simulations, that the valley with small eective mass components both along the quantisation and along the transport direction contributes signicantly to the current. In such a situation a full implementation of QDD with anisotropic eective mass is necessary in order to account correctly for tunnelling currents. To conclude the discussion, let us take a look at the current at larger sourcedrain voltages. Figure 4.14 shows transfer characteristics obtained for various values for the source drain bias in transistors with gate lengths ranging from 5 to 14 nanometres. For all channel lengths, it can be seen that both at positive and at negative gate voltages there is a considerable increase in drain current as the drain voltage increases from 50 mV to 200 mV. But with a further increase of the drain voltage the current near the positive end of the I V curve of the long transistors saturates, whereas in the short transistors the current continues to increase23 . Regardless of length, there is no current saturation at the negative end of the I V curve. The reason for this is that increasing the sourcedrain voltage results only in a small decrease in barrier height in the 14 nm transistor the drain induced barrier lowering at a forward bias of 800 mV

23 For

all voltages shown, there is still a small potential barrier left inside the

channel.

96

1E21 1E20 0 1E19 1E18

0.5

ConductionBand Vsd = 0.8V ConductionBand Vsd = 0V ElectronDensity Vsd = 0.8V ElectronDensity Vsd = 0V

1E14 1E13 20 40

Figure 4.15: Electron density (in cm3 ) and conduction band edge (in eV) along the transport direction (x in nm) in a doublegate MOSFET with gate = 14 nm and silicon body thickness of 1 nm at a gate voltage of 0.1 V. was found to be less than a millivolt; but the width of the barrier is reduced signicantly. Therefore, the tunnelling contribution to the current increases much stronger with increasing sourcedrain bias than the thermionic current over the barrier (cf. g. 4.15). In very short transistors sourcedrain tunnelling dominates the subthreshold current throughout the subthreshold regime. In longer devices, however, tunnelling dominates only at very negative gate voltages. Otherwise the current is mostly thermionic emission current over the barrier. 100 mV. For This discussion applies only to voltages Vsrcdrn smaller voltages backward electron injection from the drain reduces the current at low forward bias, leading to an approximately linear dependency of the current on the source drain voltage (cf. g. 4.16).

4.5

Recently, there has been considerable interest in the simulation of nanoscale MOSFETs with the method of nonequilibrium Greens functions (NEGF) (e.g. [58, 59, 60, 61]). Therefore, it seems appropri-

0.4

97

0.3 I [A/mm]

0.2

0.1

0.0

0.2

Vsrcdrn [V]

0.4

0.6

Figure 4.16: Output characteristics of a 14 nm MOSFET transistor with 1.5 nm body thickness (same geometry as in [58]) at Vgate = 0. ate to relate the present work to the NEGF approach. In the absence of coherence breaking scattering processes (i.e. in the quantum ballistic limit) the NEGF approach used in nanoMOS [61] is equivalent to the scattering matrix method24 of the present work when applied to devices in which the dierent subbands do not mix (i.e. the overlap matrices (n) i|j (n+1) are diagonal for all n). In simnad subband mixing is taken fully into account, whereas in nanoMOS the dierent subbands are assumed to be independent an assumption well suited to thin doublegate MOSFETs but not applicable to more general devices. In addition, simnad uses a piecewise analytical representation of the wave function as opposed to the nite dierence representation used with the NEGF formalism. This allows simnad to work with a considerably smaller number of sampling positions along the transport direction an important prerequisite for keeping 3D simulations tractable.

24 with

98

Coherence breaking scattering has not yet been included in simnad. But there is no fundamental obstacle to doing so on the level of B uttiker probes (cf. e.g. [61]). The imaginary diagonal selfenergy terms arising in the treatment of inelastic scattering in the NEGF formalism may formally be treated as imaginary contributions to the electrostatic potential. The resulting nonHermitian Hamiltonian gives rise to wave functions that violate current conservation. In the B uttiker probe method virtual particle reservoirs are coupled to each point of the system in order to compensate the divergence of the current density.25 An electrochemical potential is assigned to each of the virtual particle reservoirs. By a selfconsistent computation, the electrochemical potentials of all the reservoirs have to be adjusted in such a way as to make the total current density divergencefree.

is done by injection of wave functions that carry a current density that both in positive and in negative transport direction travels away from the injection point. In NEGF formulation such functions (in 1D) are given by (x) = G(x, x , E ), x being the injection point. In the Schr odinger formulation this corresponds to piecewise dened functions + (x), x > x (x) = (x), x < x using boundary conditions

d dx

25 This

Chapter 5

5.1 The Test Device

A promising structure for largescale integration of semiconductor devices is the singleelectron memory (SEM). It is often assumed that this class of devices could be within the reach of technologies used in current mass production of advanced Sibased MOSFETs. Our test device for the integration of the SET simulator simnad with the driftdiusion (and energybalance) simulator dessisise [62] is an SOI MOSFET with a 7 7 2 nm3 polySi oating gate (quantum dot ash memory). Structure and doping information are based on experimental papers by Guo et al. [63, 64, 65, 66, 67] and by J. J. Welser et al. [68]. A similar structure is presented in [69, 70]. Figure 5.1 shows micrographs of the real device. For their device Guo et al. report an increase in threshold voltage of Vth = 55 mV per electron. Since they do not supply information on the doping conditions inside the 99

100

Gate

Dot

Oxide

Figure 5.1: SEM (left) and TEM (right) of the QD ash memory (from [68]).

channel region, the channel doping density was treated as a variable parameter. The geometry for the driftdiusion simulation is presented in g. 5.2. The entire MOSFET is several microns long, whereas the oating gate (white region) has nanometre dimensions. Resolving the wave function inside the oating gate requires mesh renement on an Angstr om scale. This imposes an extreme challenge on the mesh generation. Furthermore, it is wellknown from TCAD of conventional CMOS that in order to obtain gridindependent I V characteristics, the inversion layer must be rened, at least, on a nanometre scale, too. These requirements on the grid were one of the reasons to develop an interface between nanoscale and conventional devices.

5.2

DriftDiusion Simulation

Before attempting a coupled simulation of the structure, the device was studied with each simulator, separately. In the 3D driftdiusion

101

Figure 5.2: Geometry of the simulated device. Total length: 5 m, length of gate: 3 m, channel width: 10 nm, channel height: 26 nm. simulations the main focus was put on the variation of the threshold voltage of the device with the amount of charge stored on the oating gate. I V characteristics were calculated at various (homogeneous) doping levels inside the channel region. Fig. 5.3 shows the classical current density (high current density in bright regions) in the silicon channel. Since a driftdiusion simulation does not take into account quantisation in the inversion layer, the current density has its maxima in the edges of the channel. Only a minor (about 12 mV) increase in threshold voltage was found to result from the addition of each extra electron to the oating gate. The eect does not visibly depend on the doping level (cf. g. 5.4). This result seems to be in sharp contrast to the measured increase in threshold voltage of about 55 mV per singleelectron brought onto the oating gate. It is important to note that the independence of Vth perelectron on the doping concentration is only obtained with a sucient renement of the edge regions of the channel. Too coarse a grid produces

102

Figure 5.3: Current density in the homogeneously doped device. the artefact of a strong increase of Vth perelectron with increasing doping. Due to the small device dimensions the channel cross section is 10 nm 26 nm the simplifying assumption of a homogeneous doping concentration inside the channel material loses its justication (cf. e.g. [71]). At a doping concentration of 1018 cm3 there are on average less then 3 dopant atoms in the channel section underneath the oating gate. Therefore, the simulation model was modied such as to allow for the inclusion of atomistic doping eects [72]. The homogeneous doping density was replaced by a random distribution of dopant atoms. In order to reduce the computational expense at high boron concentrations, the discrete doping was restricted to the central section of the channel. The I V curves obtained from this atomistic doping model were found to be very sensitive to the position of the dopant atom closest to the oating gate (cf. g. 5.6): displacing this atom resulted in eects as large as 150 mV. The selfconsistent current density brought about by the discrete doping distribution is depicted in g. 5.5: doping centres are surrounded by zones of high resistivity. Therefore, at high gate voltages the sourcedrain current

103

through the discretely doped device is smaller than in the continuous doping case. The onset of conduction, however, takes place at lower gate voltages with discrete doping: since regions far away from the dopant atoms are eectively undoped, a conducting path avoiding the locations of the dopant atoms can form without the need for inversion of pSi. In addition, it was seen that in the atomistic doping case a larger Vth perelectron might occur: g. 5.7 shows results from a discrete doping model with an average doping density of 1018 cm3 ; the threshold voltage is increased by ca. 40 mV per electron on the oating gate. While this is still smaller than the reported 55 mV increase, it is considerably larger than the result obtained with the corresponding homogeneous doping density.

104

10

7

2e17

10

Drain current (A)

1.2e18 5e18

1e19

10

10

10

10

11

1.1e10

0 electrons 1 electron 2 electrons

1e10

9e11 0.09

0.10

Control gate voltage [V]

0.11

Figure 5.4: Top: Idrain [A] vs. Vgate [V] for dierent electron numbers on the oating gate at various (homogeneous) doping levels. Bottom: zoom for the lowest (2 1017 cm3 ) doping case.

105

3000

Figure 5.5: Current density with atomistic doping (156 boron atoms = 2 1018 cm3 ): j is suppressed by 5 orders of magnitude near the dopant atoms.

j [A/cm2 ]

106

10

106

p doping restricted to central 100nm of channel 18 3 [i.e. discrete: 27 boron atoms ; continuous: 10 cm ]

0.15

discrete doping; atom directly under floating gate discrete doping; atom near edge of channel discrete doping; atom near bottom af channel continuous doping

Idrain [A]

0.10

0.05

0.5

1.0

1.5

2.0

2.5

3.0

Vgate [V] Figure 5.6: Discrete channel doping: sensitivity of the I V characteristics to changes in the position of a single dopant atom. #[xed atoms]=27; extra atom near edge

0.10

#e = 0 #e = 1 #e = 2 #e = 3 #e = 4 #e = 5

0.08

Idrain [A]

0.06

0.04

0.02

0 0.5 0.6 0.7 0.8 0.9 1 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2

Vgate [V] Figure 5.7: Singleelectron shift in the discretely doped device.

107

5.3

simnad Simulations

The separate simnad simulations were performed on the central part of the structure that contains the quantum dot (QD) oating gate and some of the surrounding oxide. Points addressed in this section are the charging of the QD, the energy levels of the KohnSham orbitals, the selfconsistent probability densities of the orbitals, and their deformation as the total electron numbers on the quantum dot is increased. All results in this section were obtained for a simulation temperature of T = 300 K. Fig. 5.8 shows the number of electrons on the QD as function of the control gate voltage. A constant channel doping of 2 1018 cm3 was used. Allowing for noninteger electron numbers on the dot results in a continuous curve (thin line), derivation of which reveals three features. The rst feature appears when the QD occupation number becomes nonzero, the second near an electron number of 4, and the

28 24

Electron number

20 16 12 8 4 0 0 5

#e d(#e )/dV [x20]

25

30

Figure 5.8: Number of electrons on the QD (heavy line) as function of control gate voltage and the corresponding capacitance (dashed line) obtained from the derivative of the continuous charging curve (thin line).

108

third when the QD is occupied by 12 electrons. The linear branches between the structures correspond to the monotonous increase of the Coulomb energy (mainly Hartree contribution) with increasing charge on the dot. The structures related to the llings with 4 and 12 electrons (the second shell consists of two almost degenerate spatial orbitals each with a spin/valley degeneracy of 4) originate from the connement eect: once the rst energy level is fully populated, further charging is inhibited until the Fermi energy approaches the next level. This suppression of the increase in Coulomb energy is smeared out on the scale of the thermal energy kB T . Fig. 5.9 gives additional information on the energies of the Kohn-Sham orbitals as function of the controlgate voltage. Observe that the degeneracy of the second shell is slightly lifted due to the asymmetrical shape of the gate contact in the xy plane. Fig. 5.10 shows the probability density plots of the rst 12 states in the empty QD. In this gure F = 0. The above discussed degeneracies are

Level energy [eV]

Electron number

Figure 5.9: Number of electrons on the QD (thick black line) and energies of the Kohn-Sham orbitals (thin black lines) relative to the Fermi level (dotted). The dashed lines indicate F kB T .

109

Figure 5.10: Probability density distributions of the rst 12 states in the empty QD ( F = 0, no electrons on the dot).

easily seen. For comparison, the situation with charging is presented in g. 5.11. In this gure, F 3.4 eV, and there are about 24 electrons on the dot. One observes that the Coulomb repulsion pushes the electrons towards the walls of the QD and makes the charge envelope more similar to the geometrical shape of the poly QD. Furthermore, due to the selfconsistent interaction terms the charge distribution of the lowest state in the x (y )valley acquires a p like appearance in contrast to the slike shape seen in the empty dot.

5.4

The two simulators in our coupling scheme operate on dierent types of discretisation grids: simnad uses a nite dierence scheme on a rectilinear tensorproduct grid; dessisise works on a box method conforming Delaunay mesh.

110

Figure 5.11: Probability density distributions of the rst 12 states at F 3.4 eV, about 24 electrons on the dot.

5.4.1

TensorProduct Grids

A tensorproduct grid (in 3 dimensions) is the generalisation of a (uniform) Cartesian grid. It is constructed by selecting a set of 3 y , x , e ez (axis directions ). For each linearly independent directions e direction we choose a nite set of sampling positions: X = {xi | i = 1, . . . , nx } Y = {yj | j = 1, . . . , ny } Z = {zk | k = 1, . . . , nz }.

(5.1)

The Cartesian product X Y Z = (x, y, z ) x X, y Y, z Z of these onedimensional partitions denes the set of discretisation vertices in 3dimensional space: y + z e z | x X, y Y, z Z }. x + y e P = {x e (5.2)

The name tensorproduct grid relates to the space FP of discretised functions on P . Each discretised function shall be uniquely dened

111

by its values on the vertices. Then the one dimensional partitions X , Y and Z generate functionspaces FX = (f1 , . . . , fnx ) fi F = Fnx , FY = (f1 , . . . , fn ) fj F = Fnx , FZ = (f1 , . . . , fnz ) fk F = Fnx ,

y

(5.3)

respectively (F is either R or C). The vectorspace of discretised functions over P , then, is the tensorproduct space FP = FX FY FZ = (f111 , . . . fnx 11 , . . . , fnx ny nz ) fijk F = Fnx ny nz . (5.4)

In general, the spanning vectors of a tensorproduct grid may enclose arbitrary angles as long as they are linearly independent; if they are orthonormal, the corresponding grid is called rectilinear. A rectilinear grid with axis directions parallel/normal to the main connement directions of the device allows us to use the dimensional decomposition approach discussed in section 3.1.3. In addition, for suitable crystal orientations the principal axes of the reciprocal ef1 are parallel to the axis directions, which fective mass tensor m 1 simplies the discretised expression for m . Unfortunately this convenience does not come for free: the price to be paid is smaller exibility in the grid construction, and typically for the same quality of the solution a tensorproduct grid must have considerably more vertices than an unrestricted discretisation mesh because it does not allow for local renement. Additional lines introduced for renement in important regions (e.g. the quantum dot) cannot be terminated in a tensorproduct grid. Consequently renement may introduce a large number of additional vertices in regions of the simulation domain, where they are not needed. For example in g. 5.12 the additional lines needed to resolve the cylindrical quantum dot structure result in a large number of extra points in the substrate, that do not add to the quality of the solution.

112

Figure 5.12: In a tensorproduct grid, local renement (e.g. in the cylindrical quantum dot region) introduces a large number of extra points in regions where they do not improve the quality of the result.

5.4.2

The nite volume discretisation scheme employed by dessisise (box method ) is a generalisation of nite dierences from a regular grid to more general point meshes. In this generalisation the notion of axisdirections is lost; but a great increase in exibility is gained. In a tensorproduct grid all (interior) vertices have equivalent neigh-

113

Vi

11111 00000 00000 11111 Aij 00000 11111 000 111 00000 11111 000 111 00000 11111 000 111 00000 11111 000 111 00000 11111 000 111 00000 11111 dij 00000 11111 00000 11111 j

: Delaunay mesh : Vorono cell of vertex i

bourhoods: each vertex has 2 nearest neighbours per axis direction; only the distances to the neighbouring vertices may vary. In the box method the number of nearest neighbours for each vertex may be different. Figure 5.13 illustrates the setup for the box discretisation. Each vertex i is associated with a Vorono box the region of points that are closer to vertex i than to any other vertex (in periodic grids this corresponds to the WignerSeitz cell). The discretised version of a dierential equation, then, is obtained by integration over the volume of the Vorono cell of each vertex. We will illustrate the procedure with the example of Poissons equation 2 f (x) + u(x) = 0.

114

Aij

Vi

i Figure 5.14: A Delaunay mesh may contain obtuse angles as long as + 180 . The discretised equation arising from vertex i is 0=

Vi !

Vi

=

j Ni

u(x) dd x

Vi

Aij

fj fi + ||Vi || ui , dij

(5.5)

where Ni denotes the set of the nearest neighbours of vertex i, dij is the distance between vertices i and j , and Aij denotes the (oriented) length/area of the edge/face of the Vorono box, that is normally intersected by the line segment ij . Here, generalised intersection as in g. 5.14 is allowed (albeit undesirable). The onetoone corre edges/faces Aij that spondence between grid edges ij and Vorono was assumed in writing eq. (5.5) is nontrivial. Discretisation meshes

115

Vi

i Figure 5.15: This triangulation is nonDelaunay grid ( + > 180 ). Here, the Vorono edge Aij does not exist.

Vi

i Figure 5.16: Using a dierent triangulation with the same set of vertices restores the Delaunay condition.

116

that full these conditions are called Delaunay meshes. A more formal denition is found in [73]. There, a triangulation is dened as Delaunay, if and only if all simplices (triangles in 2D, tetrahedra in 3D) contained in it are Delaunay simplices, i.e. the interior of their circumsphere does not contain any vertices. Given a set of vertices, there always exists a Delaunay triangulation. In device modelling, however, additional restrictions may apply. At material interfaces, for example, not only the vertices but also some of the edges/faces of the triangulation are xed. Such additional requirements may result in the need to insert additional vertices to ensure the existence of a Delaunay triangulation compatible with the device geometry (cf. section 5.5.3).

5.5

The strategy for the simulator coupling between simnad and dessisise has undergone several revisions before it took its current shape. In its earliest version the coupling scheme read like this: The simulation domain is subdivided into regions for (semi) classical (classical) and regions for quantummechanical treatment (quantum ). dessisise computes charge density, electrical potential and quasiFermi energy in the classical regions. Initially the QM regions are assumed to be charge free (e.g. by lling them with perfect insulator of the same dielectric permittivity as the actually used material). simnad computes the charge densities inside the quantum regions using the external potential originating from the dessisise charge density in the classical regions. In quantum regions that are in classical electrical contact with classical regions, the local quasiFermi energy is dened by its value on the boundary with the classical region. In quantum regions, that are isolated from their environment except for tunnelling, the quasiFermi energy may be dened by requiring that the current into and out of each quantum point should cancel (stationary state).

117

simnad computes tunnelling currents between quantum regions. dessisise uses the simnad charge density inside the quantum regions and the tunnelling currents to compute a new solution for the classical region. The simnad charge density might be mapped to a surface charge density on the boundary of the quantum region; tunnelling currents might be represented by surface recombination velocities at the domain interfaces. iterate selfconsistently!

5.5.1

Strong Decoupling

The idea in the original approach was to distribute both the charge density and the electrostatic potential betwen the two simulators = dessis + simnad , = dessis + simnad , such that dessis = 0, simnad = 0, x quantum , x classical, (5.8) (5.9) (5.10) (5.11) (5.6) (5.7)

Such a decomposition decouples the selfconsistency iteration of the KohnSham equations in a xed external potential from the reaction of the external charge density to the potential of the quantum mechanical charge density. Communication between the simulators is only needed when the KohnSham equations are converged, and dessis and dessis need to be updated. Since interprocess communication always incurs some overhead, it is desirable to limit it to a minimum. Also, at this stage it was hoped, that it might be possible to achieve coupling of the simulators on the level of (automatically generated) command les, i.e. without having to modify the actual dessisise simulator. It turned out, however, that such a coupling scheme is infeasible. The reason is the longrange nature of the Coulomb potential.

118

The potential of the quantummechanical charge density simnad has to honour the boundary condition on the surface of the global simulation domain (i.e. the surface of the dessisise grid). As usual in electrostatics, this boundary is the disjoint union of surfaces D with Dirichlet boundary conditions (e.g. contacts) and surfaces N with Neumann boundary conditions. Since eventual inhomogeneous boundary conditions are already satised by dessis , simnad must satisfy homogeneous Dirichlet conditions on D and homogeneous Neumann boundary conditions on N . If we want to restrict the region handled by simnad to the quantummechanical connement region quantum doing so is strongly advisable, since meshing the full device geometry with a tensorproduct grid usually results in a huge vertex count , the boundary of the dessisise domain lies outside the simnad simulation domain. Therefore, we have to transport the boundary conditions from the dessisise boundary to the boundary of the simnad domain. This may be done by means of the Dirichletto Neumann map (also known as StekhovPoincar e operator) [74]. This is an operator M with the property ( n )

=M

(5.12)

where is the boundary for which boundary conditions are sought, is the surface normal on . In our case = quantum . The and n operator M may be found by postulating pointwise Dirichlet boundary conditions on (i.e. is zero everywhere except for a single vertex on ). With each one of these boundary conditions on , Poissons equation then is solved on classical with classical = 0. The values of ( n )| in the resulting potential are one column in the matrix representation of M in essence we are constructing the operator M by studying its action on a basis of the (discretised) function space over . Since dessisise solves the nonlinear Poissons equation, in order to construct M , all semiconductors have to be replaced with insulators of equal r , to make sure that no charge density may arise in classical . While it is principally possible to construct M by the method described above, it is tedious and very timeconsuming to do so. The procedure requires one run of dessisise per vertex on the boundary of quantum . In addition, the matrix of M is not sparse. Consequently, incorporating eq. (5.12) as generalised boundary conditions into the

Figure 5.17: With the KohnSham equations and Poissons equation being distributed between the simulators, there is need for frequent data exchange between the simulators. matrix for Poissons equation in simnad destroys its sparsity. For these reasons, the coupling strategy was modied.

5.5.2

Since decomposing the potential into contributions stemming from the classical charge density and contributions of the quantummechanical charge density turned out to be impractical, it was decided that dessisise should handle the whole electrostatics of the device, whereas simnad should be solely responsible for the computation of quantum mechanical charge densities. This requires a closer coupling of the simulators: since simnad now relies on dessisise for the computation of the electrostatic potential including the potential generated by simnad dessisise and simnad must communicate charge densities, potentials and the derivative of the charge density with respect to the electrostatic potential to each other for each iteration of the Kohn Sham equations. This makes it too timeconsuming to start a new

120

Figure 5.18: Embedding of the tensor grid on quantum in the dessisise Delaunay mesh. simulation for each iteration step. Therefore, an interface for direct data exchange at runtime was programmed for each of the simulators. Since simnad and dessisise operate on dierent grid types (cf. section 5.4), but simnad now requires knowledge of the potential computed by dessisise in the quantum region, we must dene a method for the data exchange between the two simulators.

5.5.3

Mesh Merging

One possibility for a data interface between dessisise and simnad consists in mesh merging. Here, the tensor product used by simnad in the quantum region is embedded as a submesh into the dessisise mesh as shown in g. 5.18. This mesh merging is a service provided by noffset3d [62, 73]. The procedure is as follows: all vertices inside quantum are eliminated from the dessisise mesh. Then the vertices and edges of simnads tensor product grid are inserted into the dessisise mesh. Any vertices which because of their proximity to the boundary of quantum are incompatible with the Delaunay criterion, unless edges are eliminated from the tensor product grid, are removed. Then the geometry is retriangulated keeping the edges of the embedded tensor grid xed. The main advantage of this approach is that inside the quantum region there exists a onetoone correspondence between vertices in

121

the merged dessisise mesh and the simnad grid. This eliminates the need for interpolation during data exchange, thereby avoiding a potential convergence hazard. Disadvantages of the method are that the merged mesh often is very large; also, the merging procedure may conict with renement criteria used in the preparation of the original dessisise mesh. In the nanoash device example, having the tensorproduct grid extend into the channel silicon eliminates the renement of the original dessisise mesh in the inversion region of the MOSFET. This ruins the accuracy of the simulation. Terminating the tensor grid at the material interface does not solve the problem, because the rst renement layer inside the silicon is so thin that it may introduce points that make the Si/SiO2 interface incompatible with Delaunay criterion (cf. g. 5.15). Removing the boundary of the tensor grid from the material interface by making the simnad region smaller, has a detrimental eect on the quantum dot wave functions, because they cannot recover from the articial Dirichlet condition. This shows that there are situation, for which a Delaunay mesh compatible with the device geometry, the renement requirement for accurate simulation of the classical regions of the device and the requirements of the quantum mechanical charge density computation does not exist. This means that the mesh merging sacrices generality of the simulation framework. Hence, alternatives should be pursued.

5.5.4

The obvious alternative to using a common (sub)grid for both simulators is maintaining separate grids for each simulator. This introduces the need to interpolate data during transfer simple multilinear interpolation is applied for mapping of the data between the grids. The advantage of this approach is its full generality. Also, each simulator can operate on a grid that was tailored towards its needs. simnad may use a ne grid in order to resolve highorder singleparticle orbitals without incurring a runtime penalty on dessisise . On the other hand dessisise does not need to be able to resolve the individual orbitals typically the total charge density inside a quantum region can be represented with much fewer vertices than the singleparticle probability

122

.cmd/.dop

densities, from which it is composed. Since the meshing processes are independent, there are no articial constraints on the renement of the dessisise grids. It was feared, that interpolating data several times during the Newton iterations might compromise convergence. But no detrimental eects were observed. When the convergence of the selfconsistent KohnSham equations with simnad alone and in the coupled dessisise /simnad framework were compared, equal iteration numbers were obtained either way. This coupling scheme is currently implemented in dessisise (as of release 9.5) and simnad (cf. g 5.19).

5.6

Simple Coupling

In early coupling experiments only a oneway data transfer from simnad to dessisise was used. A simnad computation was run to obtain a quantum mechanical charge density distribution, which was exported to a le. Then this le would be read by dessisise and treated as a frozen charge density. Figure 5.20 shows the simnad

123

Figure 5.20: The quantummechanical charge density has been transferred from simnad to dessisise . charge density after transfer to dessisise .

5.7

SelfConsistent Coupling

In selfconsistent coupling mode, dessisise acts as a master simulator, that calls on simnad, whenever need for the computation of a quantummechanical charge density arises. Both simulators are run as separate processes in an environment that allows both simulators to access common les (i.e. the processes may run either on the same machine or on dierent machines sharing a common le system via nfs or samba). A special XSIMNAD block in the command le for the dessisise simulator instructs dessisise to request data from simnad at each (or every nth ) charge density update. This is done by creating a semaphore le on the shared le system. simnad (running in server mode) detects the semaphore, resets it, reads in the des-

124

sisise potential and starts the chargedensity computation. When the computation is complete, simnad exports charge density and its local derivative with respect to the local potential to a le and noties dessisise of the availability of new charge density data. dessisise resumes control and continues with the simulation. The procedure is iterated until convergence.

5.8

The threshold voltage Vth was dened as the control gate voltage with Idrain = 1010 A. The increase of Vth brought about by adding a singleelectron on the oating gate is shown in g. 5.21. We found 0 1 1 2 2 3 3 4 = 34 mV, Vth = 42 mV, Vth = 48 mV, and Vth = Vth 55 mV, which indicates a monotonous increase of Vth with rising number of electrons on the dot. The same behavior was found in the 0 1 1 2 = 45 mV, Vth = experimental paper by Guo et al. [63]: Vth 2 3 55 mV, Vth = 65 mV. Fig. 5.9 shows that the charging of the oating gate QD starts at about 6.5 V, which is much larger than the threshold voltage Vth of the MOSFET. An increase of the channel doping to about 1019 cm3 would result in a Vth of about 6 V. The channel doping must be regarded as a free parameter. Moreover, the random distribution of dopants has a strong eect in nanoscale devices. At a doping concentration of 1018 cm3 there are on average less then 3 dopant atoms in the channel section underneath the oating gate. Against this background, the agreement between simulation and measurement is satisfactory. In order to study the readout characteristics of the singleelectron memory, the above simulations were run in inhibited equilibrium, i.e. the Fermi energy of the quantum dot was allowed to vary in order to keep the total quantum dot charge xed. With the original device of [63] no signicant dierence was found between characteristics obtained with a constant surface charge density, a constant bulk charge density,

125

10 10

Drain current [A]

10 10 10 10 10 10

11

13

15

17

1 electron 3 electrons

19

10

10

10

10

10

10

11

0.8

0.9

1.0

1.1

1.2

1.3

Figure 5.21: Top: Idrain vs. Vgate for two electron numbers at Vdrain = 50 mV. Bottom: close up showing Vth for dierent discrete charges on the QD.

126

CHAPTER 5. COUPLING WITH A DD SIMULATOR a frozen quantummechanical charge density (single simnad run), and fully selfconsistent dessisise simnad coupling,

with the same total charge on the quantum dot. This is probably due to the fact, that the channel edges, where the current density (in the DriftDiusion model without quantum correction) is concentrated, are not underneath the quantum dot, but shifted out sideways. Therefore, the geometry was modied slightly, by reducing the width of the channel. In the modied device, constant surface charge and quantummechanical charge density do give rise to visible dierences in the transfer characteristics as apparent from gure 5.22. These simulations are intended as proof of principle; they illustrate, that selfconsistently coupled dessisise /simnad simulations do indeed work. For actual predictive devicesimulation more rened physical models could be enabled on the dessisise side. The full functionality of the versatile dessisise simulation environment remains accessible in coupled mode. The new possibility to treat multidimensional connement eects in the framework of a state oftheart semiclassical device simulator will hopefully be greeted by the simulation community as a useful addition to the available simulation capabilites.

127

0.10

0.09

#e = 0 Idrain [A] #e = 1

0.08

#e = 2

0.07

1.1

Vgate [V] Figure 5.22: Transfer characteristics of the modied nanoash device; comparison of I V curves obtained with a constant surface charge density (dashed) and fully coupled simulations with self consistent polarisation of the quantummechanical charge density (solid).

Chapter 6

Concluding Remarks

This work describes a framework for the simulation of various types of nanoelectronics devices, each with their unique advantages and weaknesses. Device types that can be modelled comprise single electron transistors, singleelectron ashmemory devices and ultimately scaled MOSFETs in the ballistic limit. To achieve this, the preexisting simnad program had to be extended in various respects. Whereas previously only electrostatic connement was supported and many parts of the simulator relied on a singlevalley bandstructure (IIIV materials), now there is full support also for pure geometric and for mixed geometric and electrostatic connement. Correct treatment of the sixvalley bandstructure of silicon is implemented throughout the program. The domain decomposition approach used for dimensional reduction of the geometry has been revisited. Instead of the spatial restriction of the eective KohnSham Hamiltonian to each domain the corresponding transfer Hamiltonian is used for the computation of the charge density inside the quantum dot; in quantum wires correct decay properties of the charge density1 as per the transfer Hamiltonian are enforced by a posteriori modication of the quantum wire charge density. An approximative method has been developed to enable adiabatic decomposition of the Schr odinger equation even in the presence of the bandedge disconti1 when

129

130

nuities, that arise at the material interfaces of geometrically dened quantum dots. By these extensions it is made possible to simulate singleelectron devices in silicononinsulator technology. Lower temperatures have been made accessible to singleelectron transistor simulations by the possibility to use dierent temperatures for the computation of the charge density and the computation of the conductance. This approach is justied by the observation, that at low temperatures the inuence of temperature changes on charge density and wavefunctions is minimal, whereas the convergence properties of the temperature dependent KohnSham equations are severly degraded by further lowering of the temperature. In an SET simulation simnad stores all the quantities present in Beenakkers conductance formula in les to make them available for recomputation of the conductance (and equilibrium electron number) with modied temperature. The slowingdown of the conductance computation in large phase spaces at elevated temperatures has been countered by the introduction of a MonteCarlo sampling scheme for the computation of thermal averages. To study devices that contain both quantum dots and (semi)classical channels, a coupling scheme between the simnad quantum simulator and the semiclassical simulator dessisise was implemented. Between iterations the simulators can exchange data, which allows for full self consistency of the coupled simulation results. This implementation is the rst operational simulation framework capable of the simultaneous description of dissipative transport and multidimensional quantum connement. In order to estimate the upper limit to the performance of ultimately scaled MOSFET devices, a quantumballistic transport model has been implemented. While such a model tends to overestimate the on current, results for the blocking capability of the gate are predictive. Since the quantumballistic model describes transport in idealised devices, it may serve as a reference for mobility models a mobility model that predicts currents in excess of the ballistic limit is unlikely to be correct.

131 This thesis was begun by quoting the famous and tremendously successful prediction by Gordon Moore. To conclude it, let us take a look at a prognosis on the future of electronics in computing dating back to 1949. Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers in the future may have only 1,000 vacuum tubes and perhaps weigh 1 1/2 tons. Popular Mechanics, March 1949

Appendices

Appendix A: Energy of the Inhomogeneous Electron Gas

In density functional theory [14], the total energy of an electron system E [] contained by an external potential Vext can be written as as a functional of electron density = i ni |i |2 in the following way1 : E [] = T [] + Uext [] + Ee-e [] + Exc [] =

i

(A.1)

ni + 1 2

kin i

=:VH (x)

d3 x (x)

where the selfconsistent KohnSham orbitals i (with associated enodingerlike KohnSham equaergies sc i ) are eigensolutions of the Schr tion

1 The

2m

2 + Vs (x) i (x) =

sc i i (x)

(A.2)

potential terms V as well as the Greens function G of the electrostatic potential have the dimension of energy rather than of electrostatic potential

133

=e(x)

APPENDICES

(A.3)

i sc i

=

i

ni +

kin i

d3 x (x)VH (x) +

With this result, the total energy of the electron gas may be recast as E [] =

i

ni

sc i

1 2

135

In this appendix it is shown, that the velocity expectation value of an electron residing in a Bloch state | k may be written in terms of the kgradient of the bandstructure. The periodic term u,k of the Bloch function fulls the Schr odingerlike equation (cf. [75])

2

2m

1 +k i

=:Hk

(B.1)

A small change k in the kvector may be treated as a perturbation to the Hamiltonian. 2 1 + k + O( k2 ). Hk+k = Hk + k (B.2) m i The associated energy change is in leading order in k

2

d3 r u ,k (r)

(B.3)

2

d3 r u ,k (r)

(B.4)

The full Bloch state r| k is the product of u,k with exp(ik r). With the product rule, eq. (B.4) takes the form 1 k = k| 1 | k , mi (B.5)

=v with the velocity operator v .2 This shows, that the velocity of an electron in a Bloch state | k is the group velocity of the dispersion relation of band evaluated at the kvector of the Bloch state.

2 That

d r dt

its correspondence with the classical expression v = p/m. In a more formal way one may write v = [r , H] =

2

. Hence, v =

1 [r , H]. i 1 . m i

For H =

1 p2 2m

+ V (r ), the commutator is

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[62] ISE AG Z urich. ISE TCAD Manuals, Release 8.0, volume 4a, 2002. [63] Lingjie Guo, Effendi Leobandung, and Stephen Y. Chou. A singleelectron transistor memory operating at room temperature. Science, 275:649651, 1997. [64] L. J. Guo, E. Leobandung, L. Zhuang, and S. Y. Chou. Fabrication and characterization of room temperature silicon single electron memory. Journal of Vacuum Science and Technology, B 15(6):28402843, 1997. [65] Lingjie Guo, Effendi Leobandung, and Stephen Y. Chou. A room-temperature silicon singleelectron metaloxide semiconductor memory with nanoscale oatinggate and ultranarrow channel. Appl. Phys. Lett., 70(7):850852, 1997. [66] L. Guo, E. Leobandung, and S. Y. Chou. Si singleelectron MOS memory with nanoscale oatinggate and narrow channel. In IEDM technical digest, pages 955956, 1996. [67] L. Zhuang, L. J. Guo, and S. Y. Chou. Silicon single electron quantumdot transistor switch operating at room temperature. Appl. Phys. Lett., 72(10):12051207, 1998. [68] J. J. Welser, Sandip Tiwari, S. Rishton, K. Y. Lee, and Y. Lee. Room temperature operation of a quantumdot ash memory. IEEE Electron Devices Letters, 18:278280, 1997. [69] A. Nakajima, T. Futatsurgi, K. Kosemura, T. Fukano, and N. Yokoyama. Room-temperature operation of Si single electron memory with self aligned oating dot gate. In IEDM techincal digest, pages 952954, 1996. [70] Anri Nakajima, Toshiro Futatsugi, Kinjiro Kosemura, Tetsu Fukano, and Naoki Yokoyama. Room temperature operation of Si single-electron memory with self-aligned oating dot gate. Appl. Phys. Lett., 70(13):11421144, 1997.

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[71] A. Asenov. Random dopant induced threshold voltage lowering and uctuations in sub0.1 m MOSFETs: A 3D atomistic simulation study. IEEE Trans. Electron Devices, 45:25052513, 1998. [72] Frederik Ole Heinz, Andreas Schenk, and Wolfgang Fichtner. Simulation of singleelectron eects in SOI oating gate MOSFETs. In Extended Abstracts TNT2000, Toledo, Spain, 2000. [73] Jens Krause. On boundary conforming anisotropic Delauney meshes. PhD thesis, ETH Z urich, published at Hartung Gorre Verlag, Konstanz, 2001. [74] Marcus J. Grote, 2001. private communication. [75] Neil W. Ashcroft and N. David Mermin. Solid State Physics. Saunders College Publishing, Harcourt Brace College Publishers, Forth Worth, Philadelphia, San Diego, New York, Orlando, Austin, San Antonio, Toronto, Montreal, London, Sydney, Tokyo, 1976.

Curriculum Vitae

Frederik Heinz was born in Konstanz, Germany, on October 11, 1974. He studied physics at the Swiss Federal Institute of Technology (ETH) in Z urich. His studies were supported by the Studienstiftung des deutschen Volkes. In the academic year 1997/98 he attended Pembroke College, Cambridge (UK) with a scholarship by the Dr. J urgen Ulderup foundation. In 2000 he received his Dipl. Phys. Degree from ETH Z urich. In the same year he joined the Integrated Systems Laboratory as a research and teaching assistant. The current focus of his work is on methods and algorithms for the simulation of nanoscale semiconductor devices. Previous projects comprised theoretical and computational topics as well as an extensive experimental study into the properties of metallic nanoparticles.

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