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研究生：	黃俊皓 Huang, Chun-Hao
論文名稱：	以理論計算探討含硫系統之光譜動力學效應與能源應用 A Theoretical Investigation on the Photodynamic Effect and Energy Applications of Sulfur-Containing Systems
指導教授：	李祐慈 Li, Yu-Tzu
學位類別：	博士 Doctor
系所名稱：	化學系 Department of Chemistry
論文出版年：	2020
畢業學年度：	109
語文別：	中文
論文頁數：	202
DOI URL：	http://doi.org/10.6345/NTNU202001730
論文種類：	學術論文
相關次數：	點閱：163 下載：15
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本篇論文主旨為探討嶄新含硫系統在應用於有機發光二極體 (Organic Light-Emitting Diode, OLED) 或電池等能源相關材料時之獨特性質。本篇論文共分為兩個部分。在第一部分（第三、四、五章）中，我們以第一原理計算探討含硫之有機小分子系統的光譜動力學效應。第二部分（第六章）是以理論計算探討將一維TiS2(en)奈米結構應用於鋰離子電池電極之可行性。
在第一部份中，我們探討在有機小分子系統中引入硫羰基之光物理現象。含硫羰基之有機小分子的最低單重激發態(S1)之躍遷為nπ*，同時硫原子的重原子效應可促使S1(nπ*)-Tn(ππ*)間自旋-軌道耦合的進行，進而導致室溫磷光的產生。在第三章中，我們以人工合成之DNA鹼基對dTPT3為雛形，精心設計了一系列的純有機小分子，並由共同合作之台大周必泰教授實驗室進行合成與光譜測量。其中擁有硫羰基物種之S1(1nπ*)與T1(3ππ*)能階間SOC積分值遠大於擁有羰基之物種，此現象歸因於前者適當的激發態能階排列與硫的重原子效應，進而導致在室溫下的溶液或固態中皆能夠同時產生螢光與磷光。
在第四章中，我們與台大周必泰教授實驗室合作並共同發表了O-H----S氫鍵的形成以及其激發態分子內氫鍵開關反應所導致的室溫磷光。在此篇具開創性的文獻中，此現象由擁有強極性(C-O-H)----分散性(S=C)型氫鍵之DM-7HIT所展示。經激發後，DM- 7HIT異常地在550與685 nm處出現了雙重室溫磷光。我們發現DM- 7HIT最低激發態(S1)之躍遷為硫之非鍵結軌域(n)至π*，造成O-H鍵從有氫鍵之S1(nπ*)結構翻轉為無氫鍵之S’1(nπ*)結構，再透過系統間跨越與內轉換使T’1(nπ*)之電子分布提升。快速的氫鍵開/關行為在T’1(nπ*)與T1(nπ*)間發生，並在平衡達成後放出T1(nπ*，550 nm)與T’1(nπ*，685 nm)雙重磷光。這些結果證實含硫氫鍵開關機制的普遍性，也對氫鍵的化學開啟了一個新的篇章。
在第五章中，我們使用第一原理計算探索硫酮衍生物中S2能階不同的去活化路徑。本研究所使用之模擬模型包含先前已成功合成之硫酮化合物與人工設計之分子，以找出可能可以展現S2激子分裂現象之基本共振單元。我們將不同的分子骨架以及取代基進行交互配對以調控較低能量能階之相對排列。透過合理且精細的分子設計，我們發現被改造之硫酮衍生物擁有接近2 eV之大的S2-S1能差同時也擁有進行稀有S2激子分裂的可能性，其三重態激子之放光波段被預測在紅光與近紅外光的範圍。
在第二部份 (第六章) 中，我們擴大了所研究的含硫系統大小至一維鍊狀固態晶體結構。TiS2(en)為對層狀結構之TiS2使用維度縮減方法所切割出之一維鏈狀產物。我們使用第一原理計算，發現鋰原子嵌入LixTiS2(en)的過程遵循Rüdorff模型，且被預測將沿著一維TiS2(en)結構之軸方向進行擴散。LixTiS2(en)僅約0.27 eV的擴散能障近似於已商業化之LixCoO2(約0.21 eV)與LixFePO4(約0.16 eV)，表示鋰離子可順暢地在LixTiS2(en)中進行移動。LixTiS2(en)(0≦x≦1)之開路電壓為1.6 V至1.04 V，介於如1M LiPF6 in EC/DEC (1:1)之常見電解液的穩定工作電壓範圍(1.0 V – 4.7 V)內。有鑑於上述性質，TiS2(en)有機會被設計為一高安全性、擁有足夠輸出電壓，且能快速充放電的電池。此研究可激發未來對維度縮減之奈米結構在鋰離子電池之應用，相信可對尚未被發掘出的優勢進行更深入的探索。

This thesis focuses on the physical properties of novel sulfur-containing systems aiming for practical applications on organic light-emitting diodes, batteries, and other energy materials. This thesis includes two parts. In the first part (the 3rd to the 5th chapters), we explore some of the important photophysical properties that sulfur atom exhibits in small and pure organic systems. In the second part (the 6th chapter), we evaluate the feasibility of the application of the 1D TiS2(en) nanostructure on lithium-ion battery electrode.
In the first part (Chapter 3 to Chapter 5), we design and simulate a series of small organic molecules based on the unnatural DNA base pair, dTPT3. Through the collaboration with Prof. Pi-Tai Chou’s group in Natinoal Taiwan University (NTU), we find that for organic molecules bearing the thiocarbonyl group, a much larger SOC integral between S1(1nπ*) and T1(3ππ*) states can be achieved compared with their carbonyl counterparts. This is due to the appropriate energy level alignment and the heavy sulfur atom effect, resulting in the appearance of both fluorescence and phosphorescence in solution and solid state at room temperature.
In Chapter 4, we collaborate with Prof. Pi-Tai Chou’s group in NTU and report on the uncommon O-H----S hydrogen-bond (H-bond) formation and its excited-state intramolecular H-bond on/off reaction unveiled by room-temperature phosphorescence (RTP). In this seminal work, this phenomenon is demonstrated with 7-hydroxy-2,2-dimethyl-2,3-dihydro- 1H-indene-1-thione (DM-7HIT), which possesses a strong polar (hydroxy)-dispersive (thione) type H-bond. Upon excitation, DM-7HIT exhibits anomalous dual RTP with maxima at 550 and 685 nm. This study finds that the lowest lying excited state (S1) of DM-7HIT is a sulfur nonbonding (n) to π* transition, which undergoes O-H bond flipping from S1(nπ*) to the non-H-bonded S’1(nπ*) state, followed by intersystem crossing and internal conversion to populate the T’1(nπ*) state. Fast H-bond on/off switching then takes place between T’1(nπ*) and T1(nπ*), forming a pre-equilibrium that affords both the T’1(nπ*, 685 nm) and T1(nπ*, 550 nm) RTP. The generality of the sulfur H-bond on/off switching mechanism, dubbed a molecule wiper, is rigorously evaluated with a variety of other H-bonded thiones. These results open a new chapter in the chemistry of hydrogen bonds.
In Chapter 5, we explore the possibilities of different S2 deactivating pathways in thiones through first-principles calculations. Several theoretical models including the previously synthesized thiones and the artificially designed molecules are investigated to find the basic conjugation unit that exhibits the prospect of S2 fission. Various molecular motifs and different substituents are combined to maneuver the relative alignment of the relevant low excited energy states. Through rational and delicate molecular designs, we find that the thione derivatives may be engineered to possess a large S2-S1 energy gap as high as 2 eV and that these systems may exhibit a rare S2 fission to triplet excitons in the red to near infrared region.
In the second part (Chapter 6), first-principles investigations on 1D TiS2(en) are performed to evaluate its potential as the electrode of lithium ion batteries. The intercalation of lithium ions into LixTiS2(en) follows the Rüdorff model and the lithium ions are predicted to diffuse along the one-dimensional axis of the TiS2(en) nanostructure. The small diffusion barrier of 0.27 eV of LixTiS2(en) is comparable to the commercialized LixCoO2 (≈0.21 eV) and LixFePO4(≈0.16 eV) electrodes, implying a facile transportation of lithium ions in LixTiS2(en). The voltage range of LixTiS2(en) is 1.6 V to 1.04 V for 0≦x≦1, which matches the wide stability window of an approximate 1.0 V - 4.7 V in the commonly-used 1 M LiPF6 in EC/DEC (1:1) electrolyte. In view of the above characters, TiS2(en) may be utilized to construct a safe LIB with an adequate voltage output and fast charging/discharging rate.

謝誌    I
中文摘要    III
Abstract    V
表目錄    XIV
圖目錄    XVI
第一章 緒論    1
1-1硫的化學反應特性    1
1-1-1硫羰基的光物理性質探討    2
1-1-2硫羰基的氫鍵效應    3
1-2硫酮化合物應用於單重態激子分裂材料之潛力    4
1-2-1單重態激子分裂於太陽能電池之應用    4
1-2-2單重態激子分裂材料    5
1-3金屬硫化物於鋰電池之應用    8
1-3-1以維度縮減法控制電極材料之奈米結構    8
1-3-2 TiS2奈米結構    9
1-4 參考文獻    10
第二章 理論計算原理與方法    19
2-1分子力學 (Molecular Mechanics)    19
2-2半經驗法 (Semiempirical Method)    20
2-3全初始法(Ab Initio Method)/第一原理方法(First Principles Method)    21
2-4量子力學(Quantum Mechanics)簡史    21
2-5分子系統中與時間無關的薛丁格方程式    23
2-5-1與時間無關的薛丁格方程式(time-independent Schrödinger equation)    23
2-5-2波恩-奧本海默近似法 (Born-Oppenheimer approximation)    24
2-5-3平均場理論 (Mean-Field Theory)    24
2-5-4變分原理(variational principle)    25
2-6 Hartree-Fock (HF) Method    26
2-6-1斯萊特行列式 (Slater determinant)    26
2-6-2鋰原子之ESlater    27
2-6-3 Exact exchange    27
2-6-4精確能(Exact energy) &關聯能(Correlation energy)    28
2-6-5 Fock equation    29
2-6-6自洽場 (Self-Consistent Field, SCF)    30
2-6-7 LCAO-MO    30
2-6-8 Roothan equation    31
2-7 HF correlation energy之修正方法    32
2-7-1 Møller-Plesset Perturbation Theory (MPn)    32
2-7-2 Configuration Interaction (CI)    33
2-7-3 Coupled-Cluster (CC)    34
2-8基底函數(Basis Set)    35
2-8-1 Slater-type and Gaussian-type orbitals    36
2-8-2 Single-zeta    38
2-8-3 Multiple-zeta    38
2-8-4 Pople-type basis set    39
2-8-5極化函數(Polarization function)    39
2-8-6擴散函數(Diffuse function)    40
2-8-7 Pople-type Basis set之組成    41
2-8-8 Correlation-consistent (cc) basis set    44
2-8-9 Pople diagram    45
2-9 密度泛函理論 (Density Functional Theory, DFT)    46
2-9-1 Thomas-Fermi model    46
2-9-2 Hohenberg-Kohn Theorem    47
2-9-3 Kohn-Sham(KS) Method    47
2-9-4 Hohenberg-Kohn Variational Theorem    48
2-9-5 LDA/GGA    49
2-9-6 Hybrid DFT    49
2-10能帶理論 (Energy Band Theory)    50
2-10-1單位晶胞(unit cell)/原胞(primitive cell)    50
2-10-2布拉菲晶格(Bravais lattice)    51
2-10-3 Weigner-Seitz cell    52
2-10-4倒晶格空間(Reciprocal space)    52
2-10-5布里淵區(Brillouin zone)    53
2-10-6 k量子數    54
2-10-7布洛赫理論(Bloch theorem)    55
2-10-8贋勢(Pseudopotentials) &平面波(Plane waves)    56
2-10-9範數/模守恆贋勢 (Norm-conserving Pseudopotential)    57
2-10-10超軟贋勢 (Ultrasoft Pseudopotential)    58
2-10-11電子密度(n)的平移不變性    59
2-10-12能帶圖 (Band Diagram)    60
2-10-13一維理想系統之能帶圖    61
2-10-14 Peierls distortion (Dimerization)    63
2-10-15價帶(Valence Band) &導帶(Conduction Band)    64
2-10-16能隙 (Energy Band Gap) /禁帶寬度 (Width of Forbidden Band)    64
2-10-17直接/間接能隙 (Direct/Indirect Band Gap)    65
2-10-18 Fermi-Dirac Distribution    66
2-10-19費米面(Fermi surface)    67
2-10-20半極性金屬(Half-metal)    70
2-10-21 Smearing    71
2-10-22能帶之曲率半徑    71
2-10-23態密度(Density of State, DOS)    72
2-10-24 Van Hove Singularity    73
2-10-25局域態密度(Local Density of State, LDOS)    74
2-10-26近自由電子模型 (Nearly-Free Electron Model)    75
2-10-27緊束縛模型 (Tight Binding Model)    76
2-11計算過程之相關專有名詞介紹    77
2-11-1位能曲面(Potential Energy Surface, PES)    77
2-11-2簡正模 (Normal Modes)    78
2-11-3蒙地卡羅方法(Monte Carlo Method)    79
2-11-4波茲曼分布(Boltzmann distribution)    80
2-11-5溶劑效應(Solvation Effect)    80
2-11-6微觀溶劑模型(Micro Solvation Model)    81
2-11-7內隱溶劑模型(Implicit Solvent Model)    81
2-11-8共價半徑(Covalent Radius) &凡德瓦半徑(Van Der Waals Radius)    82
2-11-9溶劑化自由能(Free Energy of Solvation)    83
2-11-10介電常數(Dielectric Constant)/相對電容率(Relative Permittivity)    84
2-11-11 Amsterdam Density Functional (ADF)    86
2-11-12零階正規近似 (Zero Order Regular Approximation, ZORA)    86
2-12光物理反應相關專有名詞    87
2-12-1量子產率 (Qunatum Yield, QY)    87
2-12-2螢光強度(Fluorescence Intensity)與生命週期 (Lifetime)    88
2-12-3斯托克斯位移 (Stokes Shift)    88
2-12-4磷光強度 (Phosphorescence Intensity)與生命週期 (Lifetime)    89
2-12-5振子強度 (Oscillator Strength)    89
2-12-6自旋-軌道耦合 (Spin-Orbit Coupling，SOC)    90
2-13參考文獻    92
第三章 擁有硫酮官能基之有機小分子系統的常溫磷光放光現象    99
3-1 前言    99
3-2計算原理及參數    100
3-3 結果與討論    101
3-3-1光物理(photophysical)性質探討    101
4-3-2 電子結構分析    104
3-3-3 鹵素取代    109
3-4本章結論    111
3-5參考文獻    112
第四章 以硫為基底之分子內氫鍵:擁有雙重室溫磷光之激發態氫鍵開關    115
4-1 前言    115
4-2 計算原理及參數    118
4-3 結果與討論    119
4-3-1 合成以及特性鑑定(Synthesis and Characterization)    119
4-3-2 光譜與動力學    120
4-3-3 氫鍵開關機制(H-Bond On/Off Mechanism)    128
4-4本章結論    133
4-5參考文獻    134
第五章 探討有機含硫系統進行S2單重態激子分裂之潛力之理論計算研究    139
5-1 前言    139
5-2計算原理及參數    141
5-3結果與討論    141
5-3-1模型系統之電子結構    141
5-3-2 DMIT系列之氮取代    150
5-3-3 CPA系列之氮取代    156
5-3-4 i-CPON系列之取代效應    164
5-4本章結論    170
5-5參考資料    172
第六章 一維TiS2(en)奈米結構在鋰離子電池的應用之理論計算研究    177
6-1前言    177
6-2計算原理及參數    179
6-3結果與討論    180
6-3-1 TiS2(en)與LiTiS2(en)之幾何結構    180
6-3-2鋰在TiS2(en)結構中的嵌入    184
6-3-3鋰在TiS2(en)結構中的擴散    188
6-4本章結論    192
6-5參考文獻    193
第七章 總結    197
附錄一 著作列表    199
                                

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