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First-principles study with band unfolding technique of MX2/Bi(111) (M = Mo,W; X = S, Se) Heterostructure

Title
First-principles study with band unfolding technique of MX2/Bi(111) (M = Mo,W; X = S, Se) Heterostructure
Translated Title
MX2(M = Mo,W; X=S, Se)/Bi(111) 헤테로 구조의 밴드 언폴딩 기법을 이용한 제일원리연구
Authors
Lee, Kyu Hwan
DGIST Authors
Lee, Kyu Hwan; Lee, Jae Dong; Kim, Hyun Min
Advisor(s)
Lee, Jae Dong
Co-Advisor(s)
Kim, Hyun Min
Issue Date
2015
Degree Date
2015. 8
Type
Thesis
Access Rights
The original item will not be provided upon request from the author
Keywords
Rashba splittingTransition metal dichalcogenideTMDCsTMDCs/Bi(111) heterostructureband unfoldingRashba 스핀갈림전이금속-칼코지나이드전이금속 / 비스무스(111) 헤테로구조밴드 언폴딩 기법
Abstract
We investigate the electronic band structure of MX2(M = Mo, WX=S, Se)/Bi(111) heterostructure, for which the supercell calculation is performed due to the lattice mismatch between two structures but the effective primitive cell is recovered by using the band unfolding technique. It is found that the strong transition metal-bismuth band hybridization together with a generation of the interfacial dipole field induces the giant Rashba-type splitting accompanying the proper spin topology in transition metal-driven bands at the Γ point. ⓒ 2015 DGIST
Table Of Contents
Ⅰ. INTRODUCTION -- 1.1 Transition-metal dichalcogenides 1 -- 1.2 Bismuth 5 -- 1.3 Rashba effect 6 -- Ⅱ. Density Functional Theory -- 2.1 Introduction 8 -- 2.1.1 Time independent Schrödinger equation 8 -- 2.1.2 Born-Oppenheimer approximation 9 -- 2.2 The basic concepts of Density functional theory 11 -- 2.2.1 The Hohenberg-Kohn theorem 11 -- 2.2.2 The Kohn-Sham equation 12 -- 2.2.3 The exchange correlation energy 12 -- Ⅲ. Calculation methods -- 3.1 Introduction to band unfolding 14 -- 3.2 Lattice optimization 17 -- 3.3 Computational details 18 -- Ⅳ. Results and discussion -- 4.1 1L-MoS2/Bi(111) heterostructure: MoS2-projected bands 20 -- 4.2 1L-TMDC/Bi(111) heterostructure: TMDC-projected bands 27 -- 4.3 1L-MoS2/Bi(111) heterostructure: Bi-projected bands 30 -- 4.4 Summary 30 -- References 32
URI
http://dgist.dcollection.net/jsp/common/DcLoOrgPer.jsp?sItemId=000002066858
http://hdl.handle.net/20.500.11750/1414
DOI
10.22677/thesis.2066858
Degree
Master
Department
Emerging materials Science
University
DGIST
Files:
There are no files associated with this item.
Collection:
Emerging Materials ScienceThesesMaster


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