Theoretical perspective on the electronic structure and photophysical properties for a series of mixed-carbene tris-cyclometalated iridium(iii) complexes.

The electronic structure and photophysical properties of four mixed-carbene tris-cyclometalated iridium(iii) complexes have been theoretically investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The effect of varying the main ligand by introducing different ring structures on the photophysical properties of the studied complexes has been explored. All studied complexes have slightly distorted octahedral geometries. The complex with a rigid skeletal structural main ligand possesses the smallest difference between the recombination energy of hole transport and recombination energy of electron transport among these complexes, enhancing the charge transfer balance. The lowest energy emission wavelength calculated is in very good agreement with the available experimental value. This study will provide useful information for the design of new phosphorescent organic light-emitting diode (OLED) materials.