新型半导体--金属--异质结的理论模拟与设计

目录

声明

摘要

ABSTRACT

Table of Contents

Lists of Nomenclatures

Chapter One：Introduction

1．1．Research Background

1．2．Obiective of the Research

1．3．Thesis Structure

Chapter Two：Heterojunction Photocatalysis

2．1．Introduction

2．2．Heterojunction Design

2．2．1．p-type-n-type (p-n) junction photocatalysis

2．2．2．n-n(n-type-p-type)semiconductor junctions

2．2．3．Semiconductor-Metal(s-m)heterojunctions

2．2．4．Z-scheme ternary heterojunctions

2．3．Semiconductor-Graphene Heterojunction

2．4．Semiconductor(S)-Graphitic Carbon Nitride(C3N4)Heterojunction

Chapter Three：Theoretical Method

3．1．Electronic structure computation

3．2．VASP

3．3．Density Functional Theory(DFT)

3．3．1．Successes and failures of DFT

3．3．2．LDA accuracy and gradient correlated functionals

3．4．LDA+U approximation method

Chapter Four：Energy-Dependent Z-Scheme design of p-Semiconductor-Metal-n-Semiconductor Heterojunction

4．1．Introduction

4．2．Computational Methodology

4．3．Result and Discussion

4．4．Conclusion

Chapter Five：Energy-Dependent Z-Scheme design of n-Semiconductor-Metal-p-Semiconductor Heterojunction

5．1．Introduction

5．2．Methodology

5．3．Result and Discussion

5．4．Conclusion

Chapter Six：Summary and Outlook

6．1．Summary

6．2．Outlooks

References

Acknowledgements

Publications

APPENDIX