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

Abstract:

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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.

Info:

Periodical:

Advanced Materials Research (Volumes 287-290)

Edited by:

Jinglong Bu, Pengcheng Wang, Liqun Ai, Xiaoming Sang, Yungang Li

Pages:

1526-1531

DOI:

10.4028/www.scientific.net/AMR.287-290.1526

Citation:

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

Online since:

July 2011

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$35.00

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