Theoretical Investigation on the Structure and Optical Properties of Alq3 and its Difluorinated Derivatives
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.
Jinglong Bu, Pengcheng Wang, Liqun Ai, Xiaoming Sang, Yungang Li
X. C. Liu et al., "Theoretical Investigation on the Structure and Optical Properties of Alq3 and its Difluorinated Derivatives", Advanced Materials Research, Vols. 287-290, pp. 1526-1531, 2011