吳忠幟臺灣大學：電子工程學研究所劉偉光Liu, Wei-GuangWei-GuangLiu2007-11-272018-07-102007-11-272018-07-102005http://ntur.lib.ntu.edu.tw//handle/246246/57343在本篇論文中，量子化學計算被用來計算不同長度的寡聚芴衍生物，如帶有乙烷基，甲苯基及螺旋芴基等的光物理性質及電荷傳輸參數。對於這些寡聚芴衍生物，其吸收及放射光的波長，計算結果和實驗的結果相近。而在實驗中放射光譜所量測到的振動-電子能階耦合經過計算證明是和兩芴基間的單鍵震動模式有關。對於這些寡聚芴衍生物在電荷傳輸過程中的兩個參數-重組能和傳輸積分也在本篇論文中計算並探討之，並從中推出螺旋共軛效應對於寡聚芴衍生物之電洞遷移率會有提升的效果。The quantum chemical calculation is used to study the photophysical properties and charge transport parameters of oligofluorenes with pure alkyl substituents, with diaryl substituents and with spiro-linked conjugated substituents. Transition wavelengths for absorption and emission of fluorene derivatives are calculated and match to experiment results. The vibronic features in the PL spectra are shown to associate with the stretching of the connection bonds between fluorene units. The reorganization energies and the transfer integrals associated with charge transport for these fluorene derivatives are also calculated and discussed. The unusual enhancement of hole mobility of oligofluorenes with spiro-linked conjugated substituents is attributed to the spiroconjugation.Chapter 1 Introduction 1.1 Organic semiconductor overview……………………………...1 1.2 The role of quantum chemical calculation in organic semiconductors………..2 1.3 Thesis organization……………………………………….3 Chapter 2 Basic concepts in quantum chemical calculation 2.1 Introduction……………………………………………………………………4 2.2 Born-Oppenheimer approximation………………… ...……………………….4 2.3 Hatree-Fock Approximation and Self-consistent Field Calculation..................6 2.4 Semi-empirical method………………………………………………………12 2.5 Configuration Interaction…………………………………………………….15 2.6 Density functional theory…………………………………………………….18 Chapter 3 UV/Vis Absorption and Emission Properties of Fluorene Derivatives 3.1 Introduction ………………………………………………………………….20 3.2 Optical Absorption and Emission in Molecules……………………………...21 3.3 The Calculation of Photophysical Parameters………………………………..25 3.4 Results and Discussion……………………………………………………….26 3.5 Summary……………………………………………………………………..43 Chapter 4 Charge Transport Processes in Fluorene-Based Compounds 4.1 Introduction…………………………………………………………………..47 4.2 The Theory of Charge Transport in Organic Semiconductor………………...47 4.3 Calculation of Parameters Related to Charge Transport of Fluorene Derivatives………………………………………………………………...…51 4.4 Results and Discussions……………………………………………………...53 4.4.1 Experiment results………………………………………………...…53 4.4.2 Calculation results…………………………………………………...54 4.4.3 Discussion…………………………………………………………...58 4.5 Summary……………………………………………………………………..66 Chapter 5 Summary and Future Works 5.1 Summary……………………………………………………………………..67 5.2 Future Works…………………………………………………………………67 References……………………………………………………………………….691791412 bytesapplication/pdfen-US量子化學計算有機光電半導體芴激發態吸收光譜放射光譜遷移率重組能傳輸積分Quantum Chemical CalculationOrganic Semiconductorsfluoreneexcited stateabsorption spectraemission spectramobilityreorganization energytransfer integralthesishttp://ntur.lib.ntu.edu.tw/bitstream/246246/57343/1/ntu-94-R92943054-1.pdf