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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 許良彥 | zh_TW |
| dc.contributor.advisor | Liang-Yan Hsu | en |
| dc.contributor.author | 蔡宏昇 | zh_TW |
| dc.contributor.author | Hung-Sheng Tsai | en |
| dc.date.accessioned | 2024-07-29T16:15:00Z | - |
| dc.date.available | 2024-07-30 | - |
| dc.date.copyright | 2024-07-29 | - |
| dc.date.issued | 2024 | - |
| dc.date.submitted | 2024-07-15 | - |
| dc.identifier.citation | [1] Tsai, H.-S.; Shen, C.-E.; Hsu, L.-Y. Generalized Born-Huang Expansion Under Macroscopic Quantum Electrodynamics Framework. J. Chem. Phys. 2024, 160, 144112.
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/93322 | - |
| dc.description.abstract | 隨著有機光電技術的應用日漸廣泛，如何設計具備高亮度和高效率的有機光電裝置成為科學界關注的焦點。其中，輻射與非輻射過程的相互競爭扮演著至關重要的角色。本論文將以理論角度切入，試圖探討在不依賴分子設計的情況下，複雜介電環境如何影響輻射與非輻射過程的速率。本論文將涵蓋兩個主要部份: 第一部分在宏觀量子電動力學 (macroscopic quantum electrodynamics) 的理論框架下，利用一般性波恩-黃展開 (generalized Born-Huang expansion) 的理論方法描述電子、原子核、電磁極化子 (polariton) 三者交互作用的系統，並得到作為輻射與非輻射過程驅動力的非絕熱耦合 (non-adiabatic coupling)；第二部分建立輻射和非輻射過程的統一理論，闡述不同的介電環境對其速率的影響，並發現了輻射和非輻射途徑交互作用下所產生的新躍遷過程。我們相信這些理論發現能為有機光電材料設計開拓利用分子與周遭環境交互作用的新研究方向。 | zh_TW |
| dc.description.abstract | The interplay between radiative and non-radiative processes is one of the crucial issues in designing bright and efficient organic photoelectric devices. Approaching the topic from a theoretical perspective, this thesis explores how radiative and non-radiative processes can be manipulated through complex dielectric environments without explicit molecular design. The thesis is divided into two main parts. The first part focuses on developing the generalized Born-Huang expansion within the macroscopic quantum electrodynamics framework to describe the coupled nucleus–electron–polariton system. We obtain the non-adiabatic couplings that serves as the driving force for both radiative and non-radiative processes. The second part establishes a unified theory comprising radiative and non-radiative rates, elucidating the effect of diverse dielectric environments on rate modification. Additionally, the theory uncovers new processes resulting from the interference between radiative and non-radiative pathways. We believe these findings pave the way for designing materials with desirable optical properties by utilizing the interaction between molecules and the surrounding media. | en |
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| dc.description.provenance | Made available in DSpace on 2024-07-29T16:15:00Z (GMT). No. of bitstreams: 0 | en |
| dc.description.tableofcontents | Verification Letter from the Oral Examination Committee i
Acknowledgements iii 摘要 v Abstract vii Contents ix List of Figures xiii List of Tables xv Denotation xvii Chapter 1 Introduction 1 1.1 Molecular Fluorescence 1 1.1.1 Historical Aspects of Molecular Fluorescence 1 1.1.2 Fluorescence Near Dielectric Environments 2 1.2 Internal Conversion 4 1.2.1 Origin of Internal Conversion – Non-Adiabatic Couplings 5 1.2.2 The Energy Gap Law 6 1.2.3 Potential New Pathways for Internal Conversion – Photonic Non-Adiabatic Couplings 7 1.3 Quantum Yield – The Radiative and Non-Radiative Interplay 9 1.4 Motivation and Objective 10 Chapter 2 Generalized Born-Huang Expansion under Macroscopic Quantum Electrodynamics Framework 12 2.1 Theoretical Framework 14 2.1.1 Macroscopic Quantum Electrodynamics 14 2.1.2 System Hamiltonian 16 2.1.2.1 Hamiltonian under Long-Wavelength Approximation 16 2.1.2.2 Hamiltonian in The Coupling Operator Form 19 2.1.3 Basis Vectors and Completeness Relations 21 2.1.3.1 Polaritonic Degrees of Freedom 21 2.1.3.2 Electronic Degrees of Freedom 26 2.1.3.3 Nuclear Degrees of Freedom 27 2.2 Generalized Born-Huang Expansion 28 2.2.1 Expansion on Total Wavefunction 28 2.2.2 The Non-Adiabatic Couplings 29 2.2.2.1 Derivation of Non-Adiabatic Couplings 30 2.2.2.2 Category A – Potential Energy and Associated Terms 32 2.2.2.3 Category B – Electronic Kinetic Operator and Associated Terms 32 2.2.2.4 Category C – Nuclear Kinetic Operator and Associated Terms 33 2.2.2.5 List of Non-Adiabatic Couplings 35 2.2.3 Born-Oppenheimer Approximation and Beyond – Weak and Strong Coupling Regimes 36 2.2.3.1 Weak Coupling Regime – Perturbative Approach 38 2.2.3.2 Strong Coupling Regime – Self-Consistent Approach 38 2.2.4 Estimation of Non-Adiabatic Couplings 40 Chapter 3 Unified Theory of Radiative and Non-Radiative Processes 44 3.1 Description of the Transition Processes 45 3.1.1 Initial and Final States 45 3.1.2 Electronic States under Born-Oppenheimer Approximation – A Connection to Traditional Quantum Chemistry 47 3.2 Non-Adiabatic Coupling Matrix Elements 49 3.2.1 Approximations on Non-Adiabatic Coupling Matrix Elements 51 3.2.2 Polariton-Free Non-Adiabatic Couplings Matrix Element 53 3.2.3 Polaritonic Derivatives 54 3.2.4 Electronic Derivatives 57 3.2.5 Polariton-Related Non-Adiabatic Coupling Matrix Elements 58 3.2.5.1 Polaritonic-Electronic Non-Adiabatic Coupling Matrix Elements 58 3.2.5.2 Polaritonic-Nuclear Non-Adiabatic Coupling Matrix Elements 61 3.3 Radiative and Non-Radiative Rate Formulas 62 3.3.1 Approximations on Nuclear Wavefunction 63 3.3.2 Conventional Internal Conversion Rate 65 3.3.3 Quantum Electrodynamics Internal-Conversion Rates 67 3.3.4 Fluorescence 72 3.3.4.1 Comparison with Previous Theories 73 3.3.4.2 Demonstration – Spontaneous Emission of Hydrogen Atom 74 Chapter 4 Summary and Future Outlook 75 References 78 Appendix A — Supplementary Derivations for Polaritonic Degrees of Freedom 93 A.1 Derivations of Equations (2.14) and (2.15) 93 A.2 Derivations of Equation (2.22) 95 Appendix B — Supplementary Derivations of Non-Adiabatic Couplings 98 B.1 Derivation of Equation (2.46) 98 B.2 Derivation of Equations (2.53), (2.54), and (2.56) 102 Appendix C — Supplementary Details for Non-Adiabatic Coupling Estimation 105 C.1 Derivation of Equation (2.65) 105 C.2 Computational Details of First-Order Polaritonic Electronic Non-Adiabatic Coupling g(1)pol−elec 106 Appendix D — Supplementary Derivations of Polaritonic Derivatives 109 D.1 Derivations of Equation (3.22) 109 D.2 Derivations of Equation (3.26) 113 | - |
| dc.language.iso | en | - |
| dc.subject | 宏觀量子電動力學 | zh_TW |
| dc.subject | 電磁極化子 | zh_TW |
| dc.subject | 螢光 | zh_TW |
| dc.subject | 分子內轉換 | zh_TW |
| dc.subject | 非絕熱耦合 | zh_TW |
| dc.subject | Non-Adiabatic Couplings | en |
| dc.subject | Macroscopic Quantum Electrodynamics | en |
| dc.subject | Polariton | en |
| dc.subject | Fluorescence | en |
| dc.subject | Molecular Internal Conversion | en |
| dc.title | 以宏觀量子電動力學觀點探討輻射和非輻射過程的統一理論 | zh_TW |
| dc.title | Unified Theory of Radiative and Non-Radiative Processes: A Macroscopic Quantum Electrodynamics Perspective | en |
| dc.type | Thesis | - |
| dc.date.schoolyear | 112-2 | - |
| dc.description.degree | 碩士 | - |
| dc.contributor.oralexamcommittee | 林倫年;陸駿逸 | zh_TW |
| dc.contributor.oralexamcommittee | Michitoshi Hayashi;Chun-Yi David Lu | en |
| dc.subject.keyword | 宏觀量子電動力學,電磁極化子,螢光,分子內轉換,非絕熱耦合, | zh_TW |
| dc.subject.keyword | Macroscopic Quantum Electrodynamics,Polariton,Fluorescence,Molecular Internal Conversion,Non-Adiabatic Couplings, | en |
| dc.relation.page | 114 | - |
| dc.identifier.doi | 10.6342/NTU202401241 | - |
| dc.rights.note | 同意授權(全球公開) | - |
| dc.date.accepted | 2024-07-16 | - |
| dc.contributor.author-college | 理學院 | - |
| dc.contributor.author-dept | 化學系 | - |
| 顯示於系所單位： | 化學系 | |
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