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9‐month progress Report
Graphene Devices and Circuits
Supervisor Dr. P.A Childs
Yudong Wu
I
Table of Content
1 Abstract ........................................................................................................................................... 1
2 Introduction .................................................................................................................................... 1
3 Literature Review ............................................................................................................................ 4
3.1 Bandstructure Calculation .................................................................................................... 4
3.2 Finite difference method ...................................................................................................... 7
4 Simulation ....................................................................................................................................... 8
4.1 Finite difference for Poisson equation ................................................................................. 8
4.1.1 3‐D discretization ....................................................................................................... 8
4.1.2 Boundary condition of the system ........................................................................... 10
4.2 Schrodinger equation solver .............................................................................................. 10
4.3 Integration .......................................................................................................................... 11
4.3.1 Adoptive Simpson’s method .................................................................................... 12
5 Results ........................................................................................................................................... 14
6 Conclusions ................................................................................................................................... 17
7 Future work ................................................................................................................................... 18
7.1 Main themes and interesting research questions ............................................................. 18
7.2 18 month report work plan ................................................................................................ 18
7.3 Publication plan .................................................................................................................. 19
7.4 PhD submission outline plan .............................................................................................. 19
References ............................................................................................................................................ 19
II
1 Abstract
This is the 9 month progress report in partial fulfillment of the requirements for the degree of
philosophy doctor of Yudong Wu with project title Graphene Devices and Circuits. The report
presents the basic study of the new material graphene and a simulator for graphene field effect
transistor. The report is organized by following the guideline of the university. It starts from
introduction, literature review. Then, it summarise the first nine month work, mainly on the
Poisson‐Schrodinger solver used in graphene device simulation. Finally, an outline work plan and a
publication plan are given.
2 Introduction
Graphene is the name given to a flat monolayer of carbon atoms tightly packed into a
two‐dimensional honeycomb lattice, and is a basic building block for graphitic materials of all the
other dimensionalities. Although it has been theoretically studied for sixty years[1], graphene was
presumed not to exist in free state until Novoselov et.al in 2005 reported their discovery and the
anomalous features it exhibit[2, 3]. This experimental breakthrough has generated much excitement
in physics community.
Graphene attracted great interests due to its unique electronic properties and the potential to build
the next generation ballistic transport nanoelectronic devices. Electron mobility μ can exceed
15,000 cm2/Vs even under ambient conditions on graphene[2]. Before graphene, carbon nanotubes
(CNTs) have attracted broad attention because some prototype structures of CNT transistors show
great performance comparing to conventional silicon transistor. However, in order to use CNT
MOSFETs in realistic IC applications, the electronic properties such as the band gap (Eg) should be
well controlled. While the band gap of CNT is strongly affected by its chirality and there is currently
no straightforward way to control the CNT chirality during growth. A possible way to overcome the
CNT chirality control problem is to use some semiconductor graphene structure, such as graphene
nanoribbons[4] or bilayer graphene[5‐7]. Another advantage of graphene is that it can be easily
patterned using standard nanoelectronic lithography[8] or transfer printing method[9]. A recently
published article even shows that graphene can be easily produced with sticky tapes[10].
1
When tailored to less than 100nm wide nanoribbons graphene may open a band gap due to the
electron confinement[11]. This band gap can be altered by simply changing the edge types or width,
which makes it possible to use graphene as the channel material of MOSFETs[12].
During the first 9 month work, we modeled a cubical structure of GFET as shown in Figure.1 below.
This device consists of a semiconducting nanoribbon with a wrap around gate at four faces of the
cubical geometry. An insulator with relative permittivity separates the semiconductor region
of the device from the surrounded gate contact. The ends of the device are terminated by the
source and drain contacts. Device parameters include the length (along x‐direction) of the
nanoribbon, its width (along z‐direction) and the thickness of the insulator separating the
graphene from the gate contact.
Gate
Contact
Semiconducting
Graphene
ε ox
x
z
Source Contact
Drain Contact
Figure. 1 Cubical geometry of Graphene FET
The graphene used as the channel material in the model device is an armchair‐edge nanoribbon
with the width of the graphene sheet defined by the boundary conditions to give a semiconducting
type. The bandstructure is obtained through a tight‐binding Hamiltonian of the armchair‐edge
nanoribbon that includes the summation of the first nearest neighbor (1NN) Hamiltonian, third
nearest neighbor (3NN) Hamiltonian, 3NN truncation Hamiltonian and the 1NN edge distortion
Hamiltonian[13].
In the simulation, the charge transport in graphene is investigated through the self‐consistent
solution of the charge and local electrostatic potential. The quantum mechanical treatment of
electron transport is included by solving a 1D Schrödinger’s equation where the evanescent
wavefunction from the metallic graphene to the semiconducting region is considered. Although this
2
procedure has already been used in the simulation of silicon quantum wire[14] and carbon
nanotube field effect transistor [15] as well, the difficulty of our simulator is to improve the
Poisson‐Schrodinger solver to treat 3‐D structures.
The potential profile in the entire model is obtained from the solution to a three‐dimensional
Poisson equation in a cubical system given by:
, ,
, , (1)
2
(2)
Where , is the wavefunction of the carrier having an Energy E, m* is the effective mass
obtained from the bandstructure of the nanoribbon and U is the local effective potential seen by
carriers:
, (3)
Where Xcn is the electron affinity of graphene, , is the potential on the graphene
sheet at position , . The approach starts with guessing the initial charge density of every grid
inside the device (usually zero). Next, by solving the Poisson equation we can know the electron
potential of every grid inside the device. Using scattering matrix method we can then get a new
charge density distribution of the device from the Schrodinger equation. Use this new charge
density to solve the Poisson equation again and repeat these steps many times until new value of
the charge density matches the older one, we can get a final solution of the charge density. Hence,
transmission probability, current and other characteristics of the device can be found. A flow chart
of this method is shown as below.
3
Figure. 2 Flow Chart of the approach used in device simulation
3 Literature Review
3.1 Bandstructure Calculation
The bandstructure for bulk graphene and graphite can be easily calculated by nearest‐neighbor
tight‐binding method, this theoretical study of graphene’s bandstructure can be traced back to
1943[1]. However, in order to predict the electronic properties of graphene nanoribbons, simple
tight‐binding method is no longer useful because it doesn’t include the edge termination. An
improved energy dispersion relation calculation needs to be performed before building the entire
device structure. A lot of researchers are focusing on these rising area at the moment.
There are different types of graphene nanoribbons. The two mainly ones, with the edges assumed
terminated by hydrogen atoms are often referred to as armchair‐edge and zigzag‐edge nanoribbons,
Because of the arrangements of carbon atoms along the nanoribbon edges. In my simulation, I
choose to use a tight‐binding model of hydrogen‐terminated armchair‐edge graphene nanoribbon
presented in [13], which includes up to third‐nearest‐neighbor carbon‐carbon interactions and edge
distortion.
This method starts with labeling carbon atoms in an armchair‐edge graphene honeycomb lattice
shown in Figure.3. Consider all atoms entirely between the two dashed lines to be a part of a
staggered N armchair‐edge graphene nanoribbon extending horizontally. The nanoribbon is divided
into translational unit cells divided by the dash‐dotted lines. In each unit cell there four types of
carbon atoms, labeled A‐D, which are repeated vertically /2 times
4
Figure. 3 Labeled carbon atoms in a graphene honeycomb lattice.
Write the tight‐binding Hamiltonian of the armchair‐edge nanoribbon as a sum of contributions,
(4)
distortion term. Assume N is even, by using electron creation and annihilation operators, , and
∑ , , , , , , , , ,
∑ , , , , , , , , ,
∑ , , , ,
5
where 3.2 and 0.3 are first and third nearest hopping parameters [16],
respectively and is a distortion parameter fitted to 0.2 .
In order to obtain analytical energy dispersion relations, the Hamiltonian is transformed using
2 2
, sin ,
√ 1 1
(6)
1
, ,
√
Where 0 for , and 1 for , , 1,2, … , /2 is band index and
is a dimensionless phase defined in terms of the one‐dimensional wave vector k by 3 ,
where 1.42 is the carbon‐carbon bond length.
In matrix representation, the Hamiltonian is block diagonal, where each block is a 2 2 matrix. By
diagonalizing every block independently, the tight‐binding energy dispersion of the armchair‐edge
graphene nanoribbon can be obtained as follows:
(7)
Where Esp and is defined as
2 4
2 1 2 1 (8)
1 1 1 1
1 2 4
2 1
2 1 1 1 1
3 (9)
2 4
2
1 1 1
Expanding (7) to second order in the wave vector simplifies the dispersion relations further to
6
(10)
2
Where the effective mass is here defined as /
Another choice of overcoming the limitation of nearest‐neighbor tight‐binding approximation is to
use density functional theory (DFT). DFT has been proved to be an efficient and accurate
first‐principle method and is used in lots of quantum chemistry calculation software packages.
Among these packages, CYSTAL06 has already been used to calculate the electronic structure and
magnetic properties of graphene nanoribbons[11], I plan to study this software and perform a detail
calculation of more complicated graphene based structures.
3.2 Finite difference method
Before considering the finite difference solution to the 3‐D Poisson equation, the construction of
finite difference approximations from a given differential equation would be considered. This
actually involves estimating derivatives numerically[17].
Given a function f(x) shown in the figure below, one can approximate its derivative, slope of the
tangent at P by the slope of arc PB, giving the forward‐difference formula,
Figure. 4 Estimates for the derivative of f(x) at P using forward, backward, and central differences.
f ( x 0 + Δx ) − f ( x 0 )
f ' ( x0 ) ≈
Δx
Or the slope of the arc AP, yielding the backward‐difference formula as;
7
f ( x0 ) − f ( x0 − Δx)
f ' ( x0 ) ≈ (11)
Δx
Or the slope of the arc AB, resulting in the central‐difference formula;
f ( x0 + Δx) − f ( x0 − Δx)
f ' ( x0 ) ≈
2 Δx
Also, the second derivative of f (x ) at P can be estimated as;
Or
f ( x0 + Δx) − 2 f ( x0 ) + f ( x0 − Δx)
f ' ' ( x0 ) ≈ (12)
(Δx) 2
Any approximation of a derivative in terms of values at a discrete set of points is called finite
difference approximation.
4 Simulation
4.1 Finite difference for Poisson equation
4.1.1 3‐D discretization
From the Poisson equation (1) Let V represent an approximation to V x, y, z . In order to
discretize (1) we replace both the x and y derivatives with centered finite differences which gives:
1 1
, , 2 ,, , , , , 2 ,, , ,
∆ ∆
1 (13)
, ,
, , 2 , , , ,
∆
Consider special case where ∆x ∆y ∆z h we can rewrite (2) as
1 , ,
, , , , , , , , , , , , 6 , , (14)
8
Divide the 3‐D box to l m n girds and number each grid by an index α, where
1 · 1 · · (15)
From (3) and (4) a series of equations can be generated:
· 6 ·
(16)
Write these equations in matrix form. We can get:
(17)
T T
Where and A is a l m n
sparse matrix with 1 1 1 6 1 1 1 on its diagonal as shown in Figure. 5.
200
400
600
800
1000
1200
1400
1600
200 400 600 800 1000 1200 1400 1600
Figure. 5 A sparse matrix obtained when solving 3‐D Poisson equation.
The non‐zero elements are shown in black.
Once the vector containing charge density of every gird is given, we can calculate the potential
of every grid by simply inversing the A matrix.
(18)
9
4.1.2 Boundary condition of the system
Equation (16) is the general form of for all the grids inside the box. Assume the grid with index j is
on the boundary, when the calculation comes to jth row of A matrix, equation (16) is no longer
useful because it requires knowing the potential outside the box. To avoid this, we need to modify
the matrix A and also the jth element of .
An easy implementation is setting to be the value of the potential of grid j which is defined
by the source, drain and gate voltage of the graphene transistor.
φ
Vs = −
q
(19)
Vg = Vs + Vgs
Vd = Vs + Vds
Where is the work function. As a result, the jth row of modified A matrix will become
4.2 Schrodinger equation solver
The charge distribution on the graphene surface is obtained by solving the Schrödinger equation
using the scattering matrix method thereby providing a numerical solution at a given energy E.
Although the graphene sheet is two‐dimensional, in order to use the one‐dimensional energy
dispersion relation and effective mass (same for electrons and holes due to symmetry), we treat it
in one‐dimensional nature. The charge density in the model device is given by:
∆ (20)
∆
Where q is the electron charge, ∆ is the length of a single grid, n(x) and p(x) are the number of
electrons and holes in the graphene as a function of position. The designed grid system for the
model is divided into a series of [2×2] matrices. Although the graphene sheet is 2‐D, in order to use
the 1‐D energy dispersion relation and effective mass from (7), we need to treat it in 1‐D and solve it
using scattering‐matrix method.
10
The goal of the Schrodinger solver is to find a numerical solution of (2) at any given energy E.
We first divide the 1‐D system to N grids, for each grid, can be written as:
(21)
Apply matching condition of the wavefunction and its derivative on the boundary between intervals
n and n+1
(22)
(23)
T
We can get the relation of and
(24)
and are the wavefunction at source and drain respectively
When calculating source injection, 0 for all energies. According to In addition, we expect
that the Landauer equation [18] will hold for the flux, and must be equal to the probability current.
For the transmitted wave, this yields
2
| | (25)
is the Fermi‐Dirac carrier distribution in the source, and T is the transmission probability
| |
specified by | |
.
The normalization condition is
2
| | (26)
4.3 Integration
By including the source and drain injections components, the normalized wavefunction gives the
total carrier density in the system. To obtain this carrier density on graphene, an integration of
on all possible energies levels needs to be calculated:
11
, , (27)
, , (28)
Where Emin is taken to the bottom of the energy band, Emax is the vacuum energy level, , , ,
stand for the electrons source and drain injection and , , , stand for the holes source and
drain injection respectively. A straight forward way of doing this integration is using the right point
rectangle rule:
∆ ∆ (29)
Simply divide the interval [Emin, Emax] into equidistant points and the Schrodinger equation will be
solved at these points.
It is discovered that by using this method an accurate result can be only obtained when a large
number of points are allocated in the interval, and the computing time has to be extremely large for
archive a converged carrier density. A possible explanation is that when potential profile changes on
graphene, narrow resonances of the wavefunction may occur at certain energy levels, this will leads
to a suddenly change of the carrier concentration and result a very long simulation time or even
worse a oscillated and not converged charge. To avoid this problem the accuracy of the integration
should be independent of the location of resonances, and adoptive Simpsons’ method [15] is used.
4.3.1 Adoptive Simpson’s method
We can compute an integration using Simpson’s method with different subdivided
interval.
4 (30)
6
(31)
4 2 4
12
12
Where
If | |/15 where ε is a predefined tolerance, the algorithm calls for subdividing the
interval of each integration into two again and applying Simpson's method to every subinterval in a
recursive manner.
By applying this procedure, the points in the integration interval is non‐equidistant, so there are
many points around the resonances while in other regions there are few points
This procedure ensures that the points in the integration interval are non‐equidistant which implies
that there are many points around the resonances while in other regions there are few points.
Figure. 6 shows the convergence of the simulations with respect to the number of iterations using
the adaptive method.
0.09
0.08
0.07
Converge Paramter
0.06
0.05
0.04
0.03
0.02
0.01
0
0 5 10 15 20 25 30
Number of iterations
Figure. 6 Normalised potential updates after each iteration
Using a numerical damping factor, the coupled Schrödinger‐Poisson equation model was solved
iteratively. An initial assumption of zero charge distribution on the graphene surface was made
and the electrostatic potential was computed from the Poisson program, the new charge
density is computed using the electrostatic potential . This new charge density is used for
the calculation of the new potential and finally the new potential is calculated as:
1 (32)
Where 0 1. The convergence of the system is achieved when the defined criterion is met.
13
5 Results
A graphene nanoribbon of 20nm 3nm is presented herein. The work‐functions of graphene
surface were taken to be 4.5eV and the conduction band edge on the channel in equilibrium is
0.15eV where the Fermi level is set to zero.
Potential
Figure. 7(a) shows 3D potential profile on graphene in equilibrium (V 0) at V 0.5V, x is
along the length while z is along the width of the graphene. Increasing V will lower down the
potential in the middle‐region as shown in Figure. 7(b). A cross‐section of the potential profile at
z 1.5nm that gives a clearer picture of the potential reduction in the mid‐region is shown in
Figure. 7 (c)
(a) (b)
0.15
0.1
Conduction Band Edge (eV)
0.05
-0.05
-0.1
-0.15
-0.2
-0.25
-0.3
0 2 4 6 8 10 12 14 16 18 20
X (nm)
(c)
14
Figure. 7 Simulation of the potential profile on graphene at 0.5 (a) 3D view of the potential on graphene at
0.0 (b) 3D view of the potential on graphene at 0.4 (c) Band edge profile along the device for
0.0 (red), 0.1 (green) and 0.4 (blue).
Charge
Increasing V lowers down the conduction band edge which results in more negative charge along
the channel as shown in Figure. 8. Out of equilibrium, the charge concentration in the mid‐region
was noted to be affected by the applied drain bias and this effect can be seen in Figure. 8(b). The
carrier concentration is reduced in the channel as applied V increases because more electrons
diffuse towards the drain contact.
(a) (b)
Figure. 8 Simulation of the carrier density at 0.5 . (a) 3D view of the net carrier density as a function of
position at 0.0 . (b) 3D view of the net carrier density as a function of position at 0.4 .
Transmission Probability
The method of solving the Schrodinger equation using the scattering matrix method allows the full
computation of the incident and reflected fluxes at the barrier. Above the barriers, the carriers are
assumed to have a transmission probability close to 1 but the resulting probability obtained for this
model is noted to be dependent on the energy. The transmission probability for electrons which
could be seen as a function of energy is shown in Figure. 10. As the energy increases towards the
conduction band edge the transmission probability approaches unity whereas at the lowest energy
the probability is much less than unity.
15
0.8
0.6
0.4
0.2
Energy (eV)
0
-0.2
-0.4
-0.6
-0.8
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Transmission Probability
Figure. 9 Transmission probabilities for electrons at 0.5 and 0.4
Performance
In this section, we present the current‐voltage characteristics of the graphene FET model. Figure.10
shows the resulting characteristics for the graphene device at different . As expected
from the computed charge distribution, the current increases as is increased. At 0.5
the current saturation was observed to be approximately 0.3V.
-5
x 10
9
8
Vgs=0.1
7 Vgs=0.2
Vgs=0.3
Vgs=0.4
6
Vgs=0.5
5
I (A)
0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Vds (V)
Figure. 10 Current‐drain voltage characteristics of the model device at different Vgs
16
6 Conclusions
In this simulation, the modelling of charge transport in graphene nanoribbon has been carried out
using a coupled Schrödinger‐Poisson solver where an all‐round gate structure was used in order to
have a good control of the two‐dimensional structure and from the interpretation of the results
obtained, It can be confirm that our simulator works and can accommodate changes to the
graphene nanoribbon geometry.
The simulator is fast compared to when computing solutions to the Schrödinger equation using
Density Functional Theory[19] and Non‐Equilibrium Green Function[20] where the latter methods
do a lot of calculations to obtain the solutions. The solution to the Schrödinger equation using
scattering matrix method treats the quantum transport junction between the metallic contacts and
the channel whereby it accounts not just for the tunnelling but also for the resonance to give an
accurate modelling of the quantum phenomena in the device. There is an improvement in our
simulation in the sense that a three‐dimensional Poisson equation solver that provides detail
structure of graphene was implemented compared to the two‐dimensional Poisson equation which
have been previously implemented in other models [14, 15, 21].
Although, the computation of the charge density using integration by fine discretization in energy
provided a converged iteration but the set condition has to be very small to achieve this. The
integration was modified using an adaptive method, applying Simpson’s rule until the predefined
tolerance is obtained which also solved the converging problem in a shorter time scale.
In this model, the bandstructure of graphene used is one‐dimensional which was thought to
produce an inaccurate result in terms of charge density in the channel. We only considered the
carrier movements along the length‐direction where movements along the width‐direction can be
ignored as the width dimension is very small compared to the length dimension.
17
7 Future work
7.1 Main themes and interesting research questions
The main theme of this PhD work is modelling graphene related semiconductor structures and to
study their possible applications. During the first 9 month work, a detail simulation of an
armchair‐edge Graphene nanoribbon FET transistor has been performed. However, in this
simulator, the bandstructure of graphene is obtained from an improved tight‐binding approach,
this approach start with dividing the graphene nanoribbon in to unit cells along the length direction,
which makes it impossible to extend the energy dispersion relation to 2‐D. As a result AB initio
calculation methods such as density functional theory must be performed to study the electronic
and magnetic properties of different system geometry.
7.2 18 month report work plan
Figure.11 shows a brief work plan up to the 18 month report. During next 9 month time the major
work involves publication of current work, start learning DFT and use it to perform more accurate
calculation of graphene’s electronic properties, improve current graphene FET simulator, and 18
month report write‐up. In the meantime, I will also seek for possible graphene related experiment
opportunities to confirm the result of my simulation. The time scale of each individual task is listed
below:
Figure. 11 Work plan be for submission of 18 month report
18
7.3 Publication plan
A paper on Poisson‐Schrodinger solver for graphene nanoribbon transistor was written before the
submission of this 9 month report. Revising of this paper and choosing suitable journal will be
discussed with my supervisor after the 9 month report.
7.4 PhD submission outline plan
z All the PhD work is supposed to be finished by 1st May 2010, which is 5 month prior to 36
month PhD study period.
z The PhD thesis is expected to be submitted by 30th November 2010.
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