臺灣博碩士論文加值系統

在此研究中，吾人首先以第一原理計算探討二為材料異質接面的性質。考慮的二維材料異質接面系統有包含石墨烯及其衍生物、二硫化鉬與六方晶系之氮化硼。這些二維材料彼此之間可以水平方式或垂直方式堆疊，且皆展現了特殊的性質以及應用。吾人將探討石墨烯基底的水平接面、二硫化鉬基底的水平接面與石墨烯/氮化硼/石墨烯的垂直接面。以水平接面來說，吾人主要關注其肖特基能障，亦即其能帶排列。對於垂直接面，其主要應用於穿隧接面元件，故吾人將關注能帶排列與其在外加電場下的行為。這些接面將可應用於各類奈米電子元件。

第二部份中，吾人將探討鈣鈦礦結構之甲胺鉛碘的光學吸收機制。此材料因其在可見光區有很強的吸收，近年來被廣泛運用於太陽能電池的吸光材料且得到很高的光電轉換效率。因此，研究其光學吸收機制將有助於釐清其關鍵之處。吾人將運用「能帶解析光學吸收密度」技術探討之。

We have employed the first-principle calculations to investigate the interfaces of 2D materials in the first part. The considered 2D materials are graphene and its derivatives, MoS2 and hexagonal boron nitride. These 2D materials can be stacked horizontally or vertically. Both of them show special properties and would have some special applications. We research graphene-based horizontal junctions, MoS2-based horizontal junctions and graphene/h-BN/graphene vertical junctions. For horizontal junctions, we focus on Schottky barrier heights, i.e., band alignments. For vertical ones, they can be applied as tunneling junctions; hence band alignments under electric fields are important. This junction can be potentially used in the nanoelectronics.

Secondly, we investigate the optical transitions of perovskite MAPbI3. This material is widely used in the active layer of the solar cell device currently because of the strong absorption near visible-light region and the high power conversion efficiency of the device. Therefore, the optical transition near visible-light region would be the key factor. The band-resolved absorption density analysis is applied to investigate the optical transition mechanism.

Chapter 1 Motivation 1
Chapter 2 Introduction 5
Chapter 3 Analyzing Technique 7
3.1 Cambridge Serial Total Energy Package (CASTEP) 7
3.2 Band Structure 9
3.3 Density of States (DOS) 10
3.4 Dispersion Correction for Density Functional Theory (DFT-D) 12
3.5 Potential Line-up Method for Band Alignments 14
3.6 Optical Properties and Band-Resolved Absorption Density Analysis for Optical Transitions 17
Chapter 4 Graphene-Based Heterojunctions 21
4.1 Motivation 21
4.2 Modeling and Method 25
4.3 Result and Discussion 29
4.3.1 Bulk electronic structures and properties of graphene, GO and GH 29
4.3.2 Saturation test of the supercells 31
4.3.3 Band alignments for horizontal junctions 33
4.3.4 Band alignments for vertical junctions 36
4.3.5 Interfacial charge redistribution 37
4.3.6 Band alignments and charge redistributions under strain conditions 39
4.4 Conclusion 41
Chapter 5 MoS2-Based Heterojunctions 43
5.1 Motivation 43
5.2 Modeling and Method 45
5.3 Result and Discussion 47
5.3.1 Bulk electronic structures and properties of 1H-, 1T- and 1T’-MoS2 47
5.3.2 Saturation test of supercells 49
5.3.3 Band alignment 50
5.4 Conclusion 51
Chapter 6 Vertical Graphene Tunneling Junction 53
6.1 Motivation 53
6.2 Modeling and Method 57
6.3 Result and Discussion 62
6.3.1 Bulk electronic structures and properties of graphene and h-BN 62
6.3.2 Fermi energy differences of graphene/h-BN/graphene tunneling junctions 63
6.3.3 Electric field response of the Fermi energy differences 67
6.3.4 Different stacking of graphene/h-BN/graphene junctions 74
6.3.5 wz-ZnO as the tunneling barrier 79
6.4 Conclusion 82
Chapter 7 Band-Resolved Absorption Density Analysis of Optical Transition Mechanism of Perovskite MAPbI3 85
7.1 Motivation 85
7.2 Modeling and Method 88
7.3 Result and Discussion 90
7.3.1 Bulk electronic structure and properties of polar perovskite MAPbI3 90
7.3.2 Absorption spectrum and band-resolved absorption density analysis 92
7.3.3 Non-polar MAPbI3 99
7.3.4 Comparison between different MAMX3 (M = Pb, Sn; X = I, Cl) 102
7.4 Conclusion 105
Chapter 8 Reference 107
Chapter 9 Supporting Information 117

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