標題: Characterization of electronic structure of aluminum (III) bis(2-methyl-8-quninolinato)-4-phenylphenolate (BAlq) for phosphorescent organic light emitting devices
作者: Chu, TY
Wu, YS
Chen, JF
Chen, CH
電子物理學系
應用化學系
顯示科技研究所
Department of Electrophysics
Department of Applied Chemistry
Institute of Display
公開日期: 7-三月-2005
摘要: The structure of the triplet host material, aluminum (111) bis(2-metliyl-8-quninotinato)-4-phenylphenolate (BAlq), has been optimized by density functional theory (DFT) with B3LYP methods to study the electronic distribution of its HOMO and LUMO energy states. Calculated triplet bandgap energy of BAlq is shown to be consistent with the experimental data. By analyzing the partial density states (PDOS) of these ligands contributing to the total density of states (TDOS), it is concluded that the HOMO and LUMO orbitals of BAlq are mainly localized on the 4-phenylphenol and 2-methyl-8-hydroxyquin oline ligands, respectively. (C) 2005 Elsevier B.V. All rights reserved.
URI: http://dx.doi.org/10.1016/j.cplett.2005.01.078
http://hdl.handle.net/11536/13914
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2005.01.078
期刊: CHEMICAL PHYSICS LETTERS
Volume: 404
Issue: 1-3
起始頁: 121
結束頁: 125
顯示於類別:期刊論文


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