Title

Electronic and transport properties of two dimensional semiconductors

DGIST Authors

Su Yeong Lee ; JaeDong Lee ; Hyunmin Kim

Advisor

이재동

Co-Advisor(s)

Hyunmin Kim

Issued Date

2023

Awarded Date

2023-08-01

Citation

Su Yeong Lee. (2023). Electronic and transport properties of two dimensional semiconductors. doi: 10.22677/THESIS.200000686230

Type

Thesis

Description

First principle calculation; Dark exciton; 2D materials; Shottky barrier height; Black phosphorus; MoS2

Table Of Contents

I. INTRODUCTION 1
1.1 Density Functional Theory 1
1.1.1 Hohenberg Kohn Theorem 1
1.1.2 Kohn-Sham equation 4
1.2 Exchange correlation functionals 6
1.2.1 The local-density approximation (LDA) 7
1.2.2 Generalized gradient approximation (GGA) 9
1.3 Energy band Theory 10
1.3.1 Bloch's Theorem 10
1.3.2 The Brillouin zone 11
1.4 2D Materials 14
1.4.1 An Introduction to Two-Dimensional Materials 14
1.4.2 Types and Basic Properties of Two-Dimensional Semiconductor Materials 17
II. Schottky Barrier in Few-Layer Black Phosphorus Metal Contacts 22
2.1 Introduction 22
2.2 Method 28
2.2.1 Density Functional Theory Calculation 28
2.2.2 The band unfolding technique 30
2.3 Results and Discussion 32
2.3.1 New Method to Determine Schottky Barrier 32
2.3.2 Few-Layer BP - Ti Contact System 33
2.3.3 Few-Layer BP - Sc Contact System 38
2.3.4 Few-layer BP - Al contact system 40
2.3.5 Schottky barrier height calculation using the Schottky-Mott rule 42
2.4 Conclusion 44
III. Electronic and transport properties of black phosphorus encapsulated in between h-BN layer 46
3.1 Introduction 46
3.2 Method 48
3.2.1 Carrier mobility formula 48
3.2.2 Computational Method 50
3.3 Results and Discussion 51
3.3.1 Mobility calculation of pristine BP 51
3.3.2 Mobility calculation of BN/BP/BN heterostructure 54
3.4 Conclusion 60
IV. Strain-induced dark exciton generation in rippled monolayer MoS2 62
4.1 Introduction 62
4.2 Method 66
4.3 Results and Discussion 68
4.4 Conclusion 78
References 80
요약문 92

URI

http://hdl.handle.net/20.500.11750/46412
http://dgist.dcollection.net/common/orgView/200000686230

DOI

10.22677/THESIS.200000686230

Degree

Doctor

Department

Department of Physics and Chemistry

Publisher

DGIST

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