DFT/TD-DFT study on the electronic structures and optoelectronic properties of several blue-emitting iridium(III) complexes

Lili Shi; Bo Hong; Wei Guan; Zhijian Wu; Zhongmin Su

doi:10.1021/jp1010617

DFT/TD-DFT study on the electronic structures and optoelectronic properties of several blue-emitting iridium(III) complexes

J Phys Chem A. 2010 Jun 24;114(24):6559-64. doi: 10.1021/jp1010617.

Authors

Lili Shi¹, Bo Hong, Wei Guan, Zhijian Wu, Zhongmin Su

Affiliation

¹ State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.

PMID: 20504001
DOI: 10.1021/jp1010617

Abstract

The electronic structures and optoelectronic properties of several blue-emitting phosphors (dfppy)(2)Ir(pyN2), (dfppy)Ir(pyN2)(2), and (fpmb)(2)Ir(pyN3) [dfppyH: 2-(2,4-difluorophenyl)pyridine; pyN2H: 5-(2-pyridyl)-3-trifluoromethylpyrazole; Hfpmb: 1-(4-fluorophenyl)-2,3-dihydro-3-methyl-1H-benzo[d]imidazole; and pyN3H: 2-(5-(trifluoromethyl)-2H-1,2,4-triazol-3-yl)pyridine] are investigated with density functional theory. The injection abilities of holes and electrons are estimated by evaluating the ionization potentials and electron affinities. It is found that the properties of the ligands have great influence on the photophysical properties, such as energy gap, absorption spectra, emission spectra, etc. The assumed complex (dfppy)(2)Ir(pyN2) is found to be a good candidate for blue-emitting material. We suggest that the luminescent properties of this class of materials can be tuned by modifications of the corresponding ligands.