Studies of Electronic Structures and Properties of Optoelectronic Organic Materials
Date Issued
2006
Date
2006
Author(s)
Hong, Yun-Hua
DOI
en-US
Abstract
The quantum chemical calculation is used to study electronic structures of oligofluorenes with pure alkyl substituents, diaryl substituents and spiro-linked substituents by reproducing the density of state (DOS) of each molecule. It shows good consistence between the calculated results with the measured ultraviolet photoemission spectroscopy (UPS) results. By comparing the calculated DOS and frontier molecular orbitals, we investigated the influence of different substituents.
The calculation methods are also performed to understand the photophysical properties of oligocarbazole derivatives with various linking topologies, such as 3-6’ and 3-9’ linking systems. The two linking topologies result in the different distribution of triplet state and therefore influence the triplet-triplet (TT) couplings. The localization of the spin population of 3-9’ oligocarbazoles is attributed to the weak TT coupling.
The calculation methods are also performed to understand the photophysical properties of oligocarbazole derivatives with various linking topologies, such as 3-6’ and 3-9’ linking systems. The two linking topologies result in the different distribution of triplet state and therefore influence the triplet-triplet (TT) couplings. The localization of the spin population of 3-9’ oligocarbazoles is attributed to the weak TT coupling.
Subjects
有機半導體
量子化學
量子化學計算
電子結構
organic semiconductor
quantum chemistry
quantum chemical calculation
electronic structure
Type
thesis
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