Characterization of electronic structure of aluminum (III) bis(2-methyl-8-quninolinato)-4-phenylphenolate (BAlq) for phosphorescent organic light emitting devices

被引：27

作者：

Chu, TY

Wu, YS

Chen, JF

Chen, CH

机构：

[1] Natl Chiao Tung Univ, Dept Electrophys, Hsinchu 30050, Taiwan

[2] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 300, Taiwan

[3] Natl Chiao Tung Univ, Inst Display, Microelect & Informat Syst Res Ctr, Hsinchu 300, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 404卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.01.078

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：121 / 125

页数：5

共 20 条

[11] Molecular orbital study of the first excited state of the OLED material tris(8-hydroxyquinoline)aluminum(III) [J].