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Theoretical insight into the electronic structures and photophysical properties of two series of iridium(III) complexes with different substitute groups or substituent position

JIAWEI LI1, DEMING HAN2,3, JING GAO1, XIAOHONG SHANG1,*

Affiliation

  1. College of Chemistry and Life Science, Changchun University of Technology, Changchun 130012, P. R. China
  2. School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022, P. R. China
  3. Jilin Provincial Science and Technology Innovation Center of Optical Materials and Chemistry, Changchun, 130022, P. R. China

Abstract

The electronic structures and photophysical properties of two series of iridium(III) complexes have been investigated. Complexes 1b and 2b have the smallest IP values and the lowest hole injection energy barriers. The lowest energy absorptions for all studied complexes are assigned as the transition configurations of HOMO→LUMO. The calculated phosphorescence emission wavelength of complex 1 is in good agreement with the experiment value. The conclusion can be drawn that the different substituent group and substitution positions has obvious effect on the electronic structure and photophysical properties. The theoretical investigation will be useful to design new organic light-emitting diodes (OLEDs) material.

Keywords

DFT, TDDFT, OLEDs, Iridium, Phosphorescence.

Citation

JIAWEI LI, DEMING HAN, JING GAO, XIAOHONG SHANG, Theoretical insight into the electronic structures and photophysical properties of two series of iridium(III) complexes with different substitute groups or substituent position, Optoelectronics and Advanced Materials - Rapid Communications, 14, 5-6, May-June 2020, pp.268-273 (2020).

Submitted at: Aug. 22, 2019

Accepted at: June 16, 2020