Applications of Quantum Chemical Calculation to the Study of Physical Properties of Organic Semiconductors
Date Issued
2005
Date
2005
Author(s)
Liu, Wei-Guang
DOI
en-US
Abstract
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.
Subjects
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 Calculation
Organic Semiconductors
fluorene
excited state
absorption spectra
emission spectra
mobility
reorganization energy
transfer integral
Type
thesis
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