Theoretical perspective of FIrpic derivatives: relationship between structures and photophysical properties

The geometric and electronic structures, absorption and emission spectra, quantum yields, and the organic light-emitting diode (OLED) performance of ten iridium(III) complexes containing substituted 2-phenylpyridine primary ligands and pyridyltriazole ancillary ligands are investigated using the density functional theory/time-dependent density functional theory.87