Studies of Electronic Structures and Properties of Optoelectronic Organic Materials

• Main Authors: Yun-Hua Hong, 洪蘊華
• Other Authors: Chung-Chih Wu
• Format: Others
• Language: en_US
• Published: 2006
• Online Access: http://ndltd.ncl.edu.tw/handle/56418508428409712902

碩士 === 國立臺灣大學 === 電子工程學研究所 === 94 === 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.