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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 郭光宇(Guang-Yu Guo) | |
| dc.contributor.author | Ren-Bo Wang | en |
| dc.contributor.author | 王仁博 | zh_TW |
| dc.date.accessioned | 2021-06-08T00:42:57Z | - |
| dc.date.copyright | 2015-08-20 | |
| dc.date.issued | 2015 | |
| dc.date.submitted | 2015-08-14 | |
| dc.identifier.citation | Bibliography
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/17748 | - |
| dc.description.abstract | The family of III-VI semiconductors MX (M = Ga, In and X = S, Se) monolayers (MLs) has recently gotten attention as a new type of two dimensional materials for their significant electronic and optical properties such as layer dependent properties and sizable band gaps. In this thesis, a systematic first-principles study of second-order nonlinear optical properties of III-VI semiconductors was performed within density functional theory with local density approximation. The underlying determination of crystal structures was taken from experimental data. Our calculations with scissors corrections for bulk ε-GaSe and γ-InSe are in good agreement with experiment results, which shows that all MX MLs display significant second-order harmonic generation coefficients under scissors corrections. Furthermore, the prominent features in the χ(2)abc(−2ω, ω, ω) spectra for MX MLs are successfully correlated with the features in linear optical dielectric function ε(ω) in terms of single- and two-photon resonances. Among the MLs, InSe ML possesses the largest second-order harmonic generation susceptibility and the largest linear electro-optical coefficient. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-08T00:42:57Z (GMT). No. of bitstreams: 1 ntu-104-R01245020-1.pdf: 6942562 bytes, checksum: 06fe1a000f1bb83945e697491bf2ad65 (MD5) Previous issue date: 2015 | en |
| dc.description.tableofcontents | Contents
口試委員會審定書 i 致謝 ii 中文摘要 iii Abstract iv Contents v List of Figures vii List of Tables ix 1 Introduction 1 1.1 Nonlinear Optics and Their Applications . . . . . . . . . . . . . . . . . . 1 1.2 Emergent Two-Dimensional Materials . . . . . . . . . . . . . . . . . . . 7 1.3 Motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 2 Theory and Computation Methods 11 2.1 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . . . 11 2.1.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.1.2 The Hohenberg-Kohn Theorems . . . . . . . . . . . . . . . . . . 13 2.1.3 Exchange and Correlation . . . . . . . . . . . . . . . . . . . . . 14 2.1.4 The Kohn-Sham Equations . . . . . . . . . . . . . . . . . . . . . 15 2.2 Exchange and Correlation Potentials . . . . . . . . . . . . . . . . . . . . 17 2.2.1 The Local Density Approximation . . . . . . . . . . . . . . . . . 17 2.2.2 Generalized Gradient Approximation . . . . . . . . . . . . . . . 18 2.3 Projector Augmented Wave Method . . . . . . . . . . . . . . . . . . . . 19 2.3.1 Transforming the Wavefunction . . . . . . . . . . . . . . . . . . 19 2.3.2 Transforming Operators . . . . . . . . . . . . . . . . . . . . . . 22 2.4 Calculation Methods of Optical Properties . . . . . . . . . . . . . . . . . 23 2.4.1 Linear Dielectric Function . . . . . . . . . . . . . . . . . . . . . 23 2.4.2 Second-Order Nonlinear Optics . . . . . . . . . . . . . . . . . . 24 2.4.3 The Pockels effect and Linear Electro-Optic Coefficients . . . . . 25 3 Nonlinear Optical Properties of Bulk III-VI Semiconductors 28 3.1 Crystal Structures and Electronic Properties . . . . . . . . . . . . . . . . 28 3.1.1 Introduction and Computational Details . . . . . . . . . . . . . . 28 3.1.2 Electronic Structures of ε-GaSe, ε-InSe, and γ-InSe . . . . . . . 29 3.2 Nonlinear Optical Properties of ε-GaSe and γ-InSe . . . . . . . . . . . . 32 3.2.1 Results without Scissors Corrections . . . . . . . . . . . . . . . . 32 3.2.2 Results with Scissors Corrections . . . . . . . . . . . . . . . . . 33 4 Nonlinear Optical Properties of III-VI Semiconductor Monolayers 4.1 Crystal Structures and Fundamental Properties . . . . . . . . . . . . . . . 36 4.1.1 Introduction and Computational Details . . . . . . . . . . . . . . 36 4.1.2 Electronic Structures of MX Monolayers . . . . . . . . . . . . . 37 4.2 Nonlinear Optical Properties of MX Monolayers . . . . . . . . . . . . . 38 4.2.1 Results without Scissors Corrections . . . . . . . . . . . . . . . . 39 4.2.2 Results with Scissors Corrections . . . . . . . . . . . . . . . . . 41 5 Conclusions 43 Bibliography 44 | |
| dc.language.iso | zh-TW | |
| dc.title | 第一原理理論計算 III-VI 族半導體原子厚度薄膜之二階非線性光學性質 | zh_TW |
| dc.title | Second-Order Nonlinear Optical Properties of III-VI Semiconductor Monolayers from First-Principles Calculations | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 103-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 梁贊全(Tsan-Chuen Leung),胡崇德(Chong Der Hu),薛宏中(Hung-Chung Hsueh),魏金明(Ching-Ming Wei) | |
| dc.subject.keyword | 二階非線性光學,鏡面對稱性破壞,III-VI族層狀半導體,第一原理計算, | zh_TW |
| dc.subject.keyword | III-VI Layered Semiconductors,Second-order Nonlinear Optics,First-Principles Calculation, | en |
| dc.relation.page | 53 | |
| dc.rights.note | 未授權 | |
| dc.date.accepted | 2015-08-14 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 應用物理所 | zh_TW |
| 顯示於系所單位： | 應用物理研究所 | |
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