Excerpt
TABLE OF CONTENTS
LIST OF TABLES AND FIGURES
ABSTRACT
CRAPTER 01: INTRODUCTION
1.1 Research Problem
1.2 Research Plan
CHAPTER 02: LITERATURE REVIEW
Literature Review
CHAPTER 03: THEORETICAL BACKGROUND
3.1 Energy Band Theory
3.2 Semiconductors and their Characteristics
3.3 Direct/Indirect Band Gap Semiconductors
3.4 II-VI Compound Semiconductors
3.5 Zinc Sulphide
3.6 Exchange Interaction
3.6.1 Direct Exchange Interaction
3.6.2 Indirect Exchange Interaction
3.6.2.1 Double Exchange Interaction
3.7 Jahn Teller Effect-
3.8 Techniques for Computational Study
3.9 Density Functional Theory
3.9.1 Many-Body Problems in Solids
3.9.2 Hohenburg-Kohen Theorems
3.9.2.1 First Hohenburg Kohen Theorem
3.9.2.2 Second Hohenburg Kohen Theorem
3.9.3 Kohan-Sham Equation
3.9.4 Exchange Correlational Functional
3.9.5 Local Density Approximation (LDA)
3.9.6 Local Spin Density Approximation (LSDA)
3.9.7 Generalized Gradient Approximation (GGA)
3.9.8 LDA and GGA with Hubbard Correction
3.9.9 Hybrid Functional
3.9.10 Tran-Blah Modified Becke Johnson Potential (TB-mBJ)
3.10 Basis Sets
3.10.1 Slater-Type Orbital (STO)
3.10.2 Gaussian-Type Orbital (GTO)
3.11 Amsterdam Density Functional (ADF)
CHAPTER 04: COMPUTATIONAL TECHNIQUES
4.1 ADF-BAND-
4.2 Brief Introduction to ADF-BAND
4.2.1 Features of ADF-BAND
4.2.2 Operating System for ADF-BAND
4.2.3 Electronic and Structural Parameters using ADF -BAND
4.2.4 Construction of wurtzite ZnS structure with ADF -BAND
4.2.5 Construction of a unit cell of ZnS
4.3 Computational Aspect
CHAPTER 05: RESULTS AND DISCUSSIONS
5.1 Electronic Properties
5.1.1 Chromium Doped Zinc Sulphide: 16 atoms
5.1.2 Cr Doped ZnS: 32 atoms
5.1.3 Cr Doped ZnS: 64 atoms
5.2 Conclusion
REFERENCES
PLAGIARISM REPORT BY “TURNITIN”
- Quote paper
- SN Butt (Author), 2017, Zinc Sulphide Doped With Chromium. A Density Functional Theory Study, Munich, GRIN Verlag, https://www.grin.com/document/508622
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