Theoretical Investigation on the Structure and Optical Properties of Alq3 and its Difluorinated Derivatives

Abstract:

The structures of tris(8-hydroxyquinoline) aluminum (Alq3) and its difluorinated derivatives were optimized for the ground state at the B3LYP/6-31G* level and for the excited-state at the CIS/6-31G* level. At the same time, the absorption and emission spectra based on the above structures were calculated by the time-dependent density functional theory (TD-DFT) using the PBE0 method with the 6-31G* set. A significant red shift was predicted for 3,5-difluoro-substituted Alq3 while a significant blue shift for 4,6-difluoro-substituted Alq3. In addition, the reorganization energies for electron carriers (λe) were predicted and it was found that the derivatives are potential materials for electron transport.

• Periodical: Advanced Materials Research (Volumes 287-290)
• Pages: 1526-1531
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.287-290.1526
• Online since: July 2011
• Authors: Xiao Cun Liu, Yan Ju Ji, Gang Fu, Feng Xiang Wang, Ying Chen, Zhao Peng Sun
• Keywords: Electronic Properties, mer-Alq3, Optical Property

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