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

Ta Ya Chu*, Yao Shan Wu, Jenn-Fang Chen, Chin H. Chen

*Corresponding author for this work

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

The structure of the triplet host material, aluminum (III) bis(2-methyl-8-quninolinato)-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- hydroxyquinoline ligands, respectively.

Original languageEnglish
Pages (from-to)121-125
Number of pages5
JournalChemical Physics Letters
Volume404
Issue number1-3
DOIs
StatePublished - 7 Mar 2005

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