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完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.advisor | 鄭原忠(Yuan-Chung Cheng) | |
dc.contributor.author | Wei-Chih Chen | en |
dc.contributor.author | 陳威智 | zh_TW |
dc.date.accessioned | 2021-06-17T09:08:38Z | - |
dc.date.available | 2019-12-03 | |
dc.date.copyright | 2019-12-03 | |
dc.date.issued | 2019 | |
dc.date.submitted | 2019-11-04 | |
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dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/74841 | - |
dc.description.abstract | 分子的電子振動耦合在光化學過程中扮演著重要的角色,例如:分子內轉換、系間轉換、電子轉移等,其耦合帶動著激發態分子由高的振動能級降到最低的振動能級,此分子振動弛豫過程是分子激發態能量耗散的重要途徑之一,若能降低此能量耗散效應,將有助於提高發光量子產率,進而發展出高效能有機光電材料。因此,本論文將從理論與計算化學的角度出發,利用密度泛函理論探討不同分子系統在弛豫過程中的重組能,以期能更深入了解電子振動耦合在激發態動力學中所扮演的角色。
本論文主要分為三個篇章,分別針對電子振動耦合在分子激發態的基礎理論和其在有機光電材料之應用做探討: (一)、分析多環芳香烴在不同激發態的電子振動耦合,進而發現調控分子內重組能之設計原則; (二)、近紅外發光材料中,單體和二聚體的鉑金屬錯合物之分子內重組能分析; (三)、發展單重態激發分裂(singlet fission)過程的電子振動耦合計算方法。 本論文所提出的觀點,將有助於了解電子振動耦合對於不同類型的有機光電材料之影響,進而藉由調控分子內重組能以提高其材料效能。 | zh_TW |
dc.description.abstract | Vibronic coupling in the molecular excited states is one of the central concepts in the photochemical process, which is related to the internal conversion, intersystem crossing, energy transfer, and electron transfer. The strength of vibronic coupling determines the energy cost in the vibrational relaxation process which is called the internal reorganization energy. Reducing this energy dissipation in the excited state would helpful for increasing the luminescence quantum yield. In this thesis, we use DFT calculations to estimate the vibronic coupling in the different molecular systems. Three topics are independently studied: (a) investigation of polycyclic aromatic hydrocarbons with different vibronic coupling strengths in the lowest three excited states, (b) analysis of the reorganization energy of Pt(II) complex in monomer and dimer forms, and (c) development of a new methodology to estimate the vibronic couplings in the excited states associated with singlet fission process. The acquired knowledge from this thesis enabled us to elucidate the strength of vibronic coupling in the various systems. Furthermore, from the viewpoint of the reorganization energy, we provide valuable design principles to explore the high-performance optoelectronic materials. | en |
dc.description.provenance | Made available in DSpace on 2021-06-17T09:08:38Z (GMT). No. of bitstreams: 1 ntu-108-D03223102-1.pdf: 7324381 bytes, checksum: cfa8cc8c19cbb9c1b87247dbf6e25d81 (MD5) Previous issue date: 2019 | en |
dc.description.tableofcontents | 口試委員會審定書iii
誌謝v 摘要vii Abstract ix 1 Introduction 1 2 Understanding the Magnitude of Internal Reorganization Energy in Excitation Energy Relaxation 5 2.1 Conventional wisdom about λ in the molecular excited state . . . . . . . 5 2.2 Model systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6 2.3 Theoretical background . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 2.3.1 Adiabatic potential method . . . . . . . . . . . . . . . . . . . . . 8 2.3.2 Crude adiabatic method . . . . . . . . . . . . . . . . . . . . . . 10 2.3.3 Orbital vibroninc coupling method . . . . . . . . . . . . . . . . . 11 2.3.4 Transition density and reorganization energy . . . . . . . . . . . 14 2.4 Time-dependent density functional theory calculations . . . . . . . . . . 17 2.5 Results and Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . 18 2.5.1 λ calculated by the adiabatic potential (AP) method . . . . . . . . 18 2.5.2 λ calculated by the crude adiabatic (CA) method . . . . . . . . . 20 2.5.3 λ calculated by the linear orbital vibronic coupling (OVC) method 21 2.5.4 λs of the low-lying excited states of polyacenes . . . . . . . . . . 23 2.5.5 Design principle for molecules with small λ in the S1 state . . . . 24 2.5.6 Molecules with small Stokes shift . . . . . . . . . . . . . . . . . 25 2.6 Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 3 Low Internal Reorganization Energy of the Metal-Metal-to-Ligand Charge Transfer Emission in Dimeric Pt(II) Complexes 31 3.1 Pt(II) complexes for near-infrared phosphors . . . . . . . . . . . . . . . . 31 3.2 Energy gap law . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32 3.3 Model systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 3.4 Computational details . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37 3.5 Results and Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . 39 3.5.1 Electronic and Emission Properties of Pt(II) Complexes . . . . . 39 3.5.2 Reorganization Energies of Pt(II) Complexes . . . . . . . . . . . 41 3.5.3 Optimized Geometries in the T1 and S0 States of Dimeric Pt(II) Complexes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45 3.5.4 Electronic and Emission Properties of Dimeric Pt(II) Complexes . 49 3.5.5 Reorganization Energies of Dimeric Pt(II) Complexes . . . . . . 50 3.5.6 Internal reorganization energy and PLQY . . . . . . . . . . . . . 54 3.5.7 Molecular Alignment and Delocalization Effect . . . . . . . . . . 56 3.6 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57 4 Vibronic Couplings for Singlet Fission in Oligoacene Dimers 61 4.1 Singlet fission . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61 4.2 Theoretical methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63 4.2.1 Relaxation energy and Huang-Rhys factor . . . . . . . . . . . . . 63 4.2.2 Simulation of absorption spectrum . . . . . . . . . . . . . . . . . 64 4.2.3 Vibronic couplings in dimer systems . . . . . . . . . . . . . . . . 65 4.3 Results and Discussions . . . . . . . . . . . . . . . . . . . . . . . . . . . 66 4.3.1 λs of oligoacenes in the different excited states . . . . . . . . . . 66 4.3.2 λs of dimeric oligoacenes in the different excited states . . . . . . 68 4.3.3 Simulation of quantum dynamics in singlet fission . . . . . . . . 69 4.4 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72 5 Concluding Remarks 73 Appendix A Supporting information for chapter 2 75 Appendix B Supporting information for chapter 3 81 Bibliography 95 | |
dc.language.iso | en | |
dc.title | 電子振動耦合在分子激發態之理論及其在有機光電材料上之應用 | zh_TW |
dc.title | Theory for Vibronic Couplings in the Molecular Excited States and Applications in Organic Optoelectronic Materials | en |
dc.type | Thesis | |
dc.date.schoolyear | 108-1 | |
dc.description.degree | 博士 | |
dc.contributor.oralexamcommittee | 金必耀(Bih-Yaw Jin),周必泰(Pi-Tai Chou),趙聖德(Sheng-Der Chao),許良彥(Liang-Yan Hsu),許昭萍(Chao-Ping Hsu) | |
dc.subject.keyword | 密度泛函理論,分子內重組能,電子振動耦合,有機光電材料之分子設計原理,鉑錯合物,單重態激發分裂過程,量子動力學, | zh_TW |
dc.subject.keyword | density functional theory,internal reorganization energy,vibronic coupling,molecular design of organic optoelectronic materials,platinum complexes,quantum dynamics,singlet fission, | en |
dc.relation.page | 110 | |
dc.identifier.doi | 10.6342/NTU201904259 | |
dc.rights.note | 有償授權 | |
dc.date.accepted | 2019-11-04 | |
dc.contributor.author-college | 理學院 | zh_TW |
dc.contributor.author-dept | 化學研究所 | zh_TW |
顯示於系所單位: | 化學系 |
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