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

Chu TY; Wu YS; Chen JF; Chen CH

Chemical Physics Letters, Vol.404, No.1-3, 121-125, 2005

DOI10.1016/j.cplett.2005.01.078 Export Citation

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

Chu TY, Wu YS, Chen JF, Chen CH

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.