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ELECTRONIC,MAGNETIC AND OPTICAL

PROPERTIES OF HO DOPED ZnS : FIRST


PRINCIPLE STUDY

SYNOPSIS FOR RESEARCH DISSERTATION

M. Phil Physics

NAZIA KALSOOM

Roll No. BI789710

Reg. No. 16-PMI-02081

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

S.No. STAGE DATE SIGNATURE

1. Submission of Synopsis to Supervisor ___________________


____________________

(Student)

2. Forwarded to Chairman, ___________________ ___________________


Department of Physics (Supervisor)
Allama Iqbal Open University
For necessary action please

3 Forwarded for Board of Advanced, ___________________ __________________


Studies & Research (BASR) for Approval (Chairman)

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TABLE OF CONTENTS

Page No.

1. INTRODUCTION 1

2. STATEMENT OF PROBLEM 2

3. AIMS AND OBJECTIVES 4

4. SIGNIFICANCE 4

5. DELIMITATIONS 5

6. RESEARCH METHODOLOGY 5

7. REFRENCES 6

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ELECTRONIC,MAGNETIC AND OPTICAL PROPERTIES OF HO DOPED ZnS


: First Principle Study
1. INTRODUCTION
Zinc sulfide is an important semiconductor compound of the II to VI group with wide band-gap
of 3.68 eV at 300K [1]. Consequently, it is a potentially important material to be used as
windows layers for solar cells [2]. It is an important device material for the detection, emission
and modulation of visible and near ultraviolet light [3, 4]. Moreover, ZnS is believed to be one
of the most promising materials for blue-light diodes [5] and electro-luminescent displays [6, 7].
During the past decade, ZnS based luminescence materials have been studied extensively.
Particularly, ZnS nanocrystallites doped with an optically active luminescence center create new
opportunities for luminescent study and application of nanometer scale material [8].

ZnS exists in two main crystalline forms.

Cubic form (zinc blende or sphalerite)


Hexagonal form (mineral wurtzite)

Band gap of ZnS

3.54 eV (cubic, 300K)


3.91 eV (hexagonal, 300 K)

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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3. AIMS AND OBJECTIVES


The aims and objectives of this research is to calculate the electronic,magnetic and optical
properties of HO doped ZnS with the help of density functional theory (DFT) using WIEN2K
code.

4. SIGNIFICANCE
ZnS is an ideal semiconductor for applications in

ultraviolet laser devices


electronic image display
high-density optical memory
solar cells
ZnS doped with rare earth elements have shown high luminescence efficiency. It enhances
visible light emission. Therefore, it is worthwhile to study HO doped ZnS which can be used for
optical devices.

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].

<|A |>=A[(r)] [1]

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].

E_veu [(r)] =T [(r)]+V_H [(r)]+V_xc [(r)]+V_ext [(r)] [2]

V_xc [(r)] =V_c [(r)] +V_x [(r)] [3]

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.

[ - 1/2 ^2+V_eff (r)] _k=_k _k [4]

V_eff (r) =V_h (r) +V_xc (r) + V_ext (r) [5]

Where k = basis functions which are one-electron orbitals.

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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

i. Local Density Approximation (LDA)

ii. Generalized Gradient Approximation (GGA)

iii. Meta-GGA

IV. Hybrid Functional

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

ii) Interstitial region.

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.

[10] Optical properties of manganese-doped nanocrystals of ZnS. Gallagher D, Hong X,


Nurmikko A. 1994, Physical Rev. Lett, Vol. 72, pp. 416-419.

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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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