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    题名: Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives
    作者: 王伯昌;Wang, Bo-cheng;Liao, Hsien-ren;Chang, Jian-chuang;Chen, Likey;Yeh, Jyi-tyan
    贡献者: 淡江大學化學學系
    日期: 2007-06-01
    上传时间: 2009-12-01
    出版者: Elsevier
    摘要: Recently, triphenylamine (TPA), 4,4′-bis(phenyl-m-tolylamino)biphenyl (TPD), 4,4′-bis(1-naphthylphenylamino)biphenyl (NPB) and their derivatives are widely used in the organic light-emitting diode (OLED) devices as a hole-transporting material (HTM) layer. We have optimized twenty different structures of HTM materials by using density functional theory (DFT), B3LYP/6-31G method. All these different structures contain mono-amine and diamine TPA derivatives. The energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) along with molecular orbitals for these HTMs are also determined. We have found that the central amine nitrogen atom and the phenyl ring, which is next to the central amine nitrogen atom, show significant contribution to the HOMO and LUMO, respectively. The sum of the calculated bond angles (α+β+γ) of the central amine nitrogen atom has been applied to describe the bonding and the energy difference for HOMO and LUMO in these TPA derivatives. Electronic structure calculations have been performed for these TPA derivatives. Again, the LCAO-MO patterns of HOMO and LUMO levels of these derivatives are used to investigate their electron density. A series of electron-transporting steps are predicted for these compounds employing these calculated results.
    關聯: Journal of luminescence 124(2), pp.333-342
    DOI: 10.1016/j.jlumin.2005.11.016
    显示于类别:[化學學系暨研究所] 期刊論文


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