量子化學計算於有機光電
半導體物性探討之應用

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。

關鍵字

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

並列摘要

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.

並列關鍵字

Quantum Chemical Calculation ； Organic Semiconductors ； fluorene ； excited state ； absorption spectra ； emission spectra ； mobility ； reorganization energy ； transfer integral

參考文獻

[1] M. Pope and C.E. Swenberg, Electronic Processes in Organic Crystals and Polymers (Oxford University Press, New York,1999).

[5] J.E. Lilienfeld (United States of America, 1930).

[6] A. Tsumura, K. Koezuka, and T. Ando, Macromolecular electronic device: Field-effect transistor with a polythiophene thin film. Appl. Phys. Lett. 49, 1210 (1986).

[7] G.A. Chamberlain, Organic solar cells: A review. Solar Cells 8,47 (1983).

[8] D. Wo¨hrle and D. Meissner, Organic solar cells. Adv. Mater. 3,129 (1991).

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量子化學計算於有機光電半導體物性探討之應用

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