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M. Phil Physics
NAZIA KALSOOM
SUPERVISOR Co -Supervisor
Dr.SURAYYA MUKHTAR
Department of Physics
Allama Iqbal Open University,
Islamabad.
Department of Physics,
Allama Iqbal Open University,Islamabad.
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(2016)
SYNOPSIS FORWARDING PROFORMA
(Student)
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TABLE OF CONTENTS
Page No.
1. INTRODUCTION 1
2. STATEMENT OF PROBLEM 2
4. SIGNIFICANCE 4
5. DELIMITATIONS 5
6. RESEARCH METHODOLOGY 5
7. REFRENCES 6
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Doped with transition-metal element or rare-earth element, ZnS can be used as effective
phosphor materials [9]. Galiagher et al. investigated the optical properties of Mn-doped
nanocrystals of ZnS [10]. Holmium is a chemical element with symbol HO and atomic number
67 .part of the lanthanide series,holmium is a rare earth element. Holmium alloys are as a
manetic flux concentrator to creat the strongest artificially-generated magnetic fields .It is also
in nuclear control rods. Holmium oxide is used as yellow gas colouing. In this research work,
electronic,magnetic and optical properties of HO doped ZnS will be studied by using density
functional theory (DFT).
2. STATEMENT OF PROBLEM
My work is based on using density functional theory to find the electronic,magnetic and optical
properties of HO doped ZnS. Most of experimental work is available on ZnS. But rarely
theoretical work is available by using WIEN2K code.
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4. SIGNIFICANCE
ZnS is an ideal semiconductor for applications in
5. DELIMITATIONS
In the present work there are no delimitations because it is computer simulations work which
is based on computer code only. The only limitation in this work is the computer processing
speed problem.
6. RESEARCH METHODOLOGY
In this study, WIEN2K code is used for calculation of electronic,magnetic and optical properties
of material. WIN2K is a computer code that executes the quantum mechanical electronic
structural computations for periodic solids. Density functional theory (DFT) works behind this
code which solves the Kohn Sham equations with full potential linearized augmented plane wave
(FP-LAPW) plus local orbitals (LO) methods. To study the band structures this code provides
one of the best technique. Numerous crystal properties can be analyzed from its computations.
The main benefit of this method (ab-initio) is that we can do calculations without having
knowledge of experimental data.
In 1964, Hohenberg and Kohn have proposed the basic postulates of DFT, which are given
below
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1. For the many electron system the external potential Vext(r) is govern by the ground state
density of the system. So expectation values of the observables are the unique functional of the
ground state electron density [15].
Where A is observable and is electron density. According to this postulate, using the density
of the electron in the system the ground state properties of the system can be extracted.
2. The ground state energy is the global minimum of the universal energy functional E [(r)]
which can be defined and effective for Vext. The density would be the exact ground state density
that minimizes this energy functional [15]. Electron density has same working in DFT as wave
function has in quantum mechanics. It provides information in similar way as provided by wave
function. Method for solution for electronic system derived from Hohenberg and Kohn theorems
is introduced by Kohn and Sham. For non-interacting particles energy functional is suggested by
Kohn-Sham and given below [16].
Where T [(r)] = kinetic energy functional for non-interacting electrons and VH [(r)] = Hartree
potential functional. It defines the interaction of the electron with the mean field found by taking
mean over the location of other electrons. Hartree potential functional has included electron-
electron interactions by the external potential Vext [(r)] due to nuclei.
The Kohn Sham equations can be found, i.e. the main DFT equation.
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To obtain the basic functions for the ground state and then ground state density is the major step.
The density of the electrons (r) affects the Veff(r). Our working primarily depends on this
functional.
There exist several approximations to find the exchange energy functional or potential. Some of
them are as Follow
iii. Meta-GGA
v. Hyper GGA
Linearized Augmented Plane Wave method is the most accurate method for quantum mechanical
electronic structure calculations of crystals.
This method uses the muffin-tin approximation i.e. where space is distributed into two parts
i) Muffin-tin sphere
The product of the spherical harmonics with radial functions (obtained by linear combination)
can work inside the sphere. Whereas a plane wave expansion is used for the interstitial region.
The convergence of the basis set is controlled by certain parameter which is known as cut off
parameter RMT*Kmax = 6, 7, 8 or 9. Where RMT is the radius of Muffin-tin sphere and Kmax
is the cut off value for the K vector which corresponds to maximum kinetic energy of the plane
wave. To make the basis set linear with reference to energy, further basis sets can be introduced
and this provides a consistent management of semi core and valence states in one energy window
using Taylor expansion.
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7. REFRENCES
[1] ZnS precipitation: morphology control. Bredal M, Merikhi J. 1998, J. Sci, Vol. 33, pp. 471-
476.
[2] Advances in solar energy. Bloss WH, Pfisterer F, Schock HW. 1988, an annual review of
research and development, in: K.W. Boer, J.A.Duffie, Vol. 4, p. 275.
[3] Growth and local structure analysis of ZnS nano particles. Saravanan R, Saravanakumar S,
Lavanya S. 2010, Physica. B, Vol. 405, pp. 3700-3703.
[4] Electro absorption and light modulation with ZnSe/ZnSSe multiquantum wells grown by
metalorganic vapor phase epitaxy. Marquerdt E, Optiz B, Scholl M, Henker M. 1994,
J.Appl.Phys, Vol. 75.
[5] Blue-green laser diode. Hasse M A, Qiu J, DePuydt JM, Cheng H. 1991, Appl. Phys. Lett,
Vol. 59, pp. 1272-1274.
[6] Investigations on the physical properties of the polycrystalline ZnS thin films deposited by
the chemical bath deposition method. Gde F, Gms C, Zor M. 2007, J. Crystal Growth,
Vol. 299, pp. 136-141.
[7] Crystalline ZnS thin films by chemical bath deposition method and its characterization. Roy
P, Ota J R, Srivastava S K. 2006, Thin Solid Films, Vol. 515, pp. 1912-1917.
[8] Photoluminescence of Cu+-doped and Cu2+- doped ZnS nanocrystallites. Ping Y, Chunfeng
S, Mengkai L, Guangjun Z, Zhongxi Y, Dong X, Duorong Y. 2002, J. Phys. Chem. Solids,
Vol. 63, pp. 639-643.
[9] Preparation and characterization of (Cd, Zn) S thin films by chemical bath deposition for
photovoltaic devices. Yamaguchi T, Yamamoto Y, Tanaka T, Yoshida A. 1999, Thin Solid
Films, Vols. 343-344, pp. 516-519.
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[11] Optical and ESR studies on Fe doped ZnS nanocrystals. Sambasivam S, Reddy B K, Divya
A, Madhusudhana Rao N, Jayasankar C K, Sreedhar B. 2009, Phys. Lett.A, Vol. 373, pp.
1465-1468.
[12] Electrical and optical characteristics of Ni doped ZnS clusters. Soni H, Chawda M, Bodas
D. 2009, Materials Lett., Vol. 41, pp. 767-769.
[13] Effect of Ni on the growth and photoelectrochemical properties of ZnS thin films. Huang C
M, Chen L C, Pan G T, Yang C K, Chang W S, Cheng K W. 2009, Materials Chem. Phys.,
Vol. 117, pp. 156-162.
[14] storing data in a single atom proved possible by IBM researchers Retrieved 2017-03-10.
[15] Meija , J. ;et al.(2016). Atomic Weights of the elements 2013 (IUPAC Technical Report)
Pure Appl. Chem .88(3) : 265-91.doi :10.1515/pac-2015-0305
[16] Density Functional Theory Studies for Transition Metals: Small (Fe, Co)-clusters in fcc Ag
and the Spin Density Wave in bcc Chromium. . Vanhoof, V. 2006.
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