Theoretical study of absorption and emission properties of green and yellow emitting iridium(III) complexes.

Iridium(III) complexes are among the most used phosphorescent materials for the development of organic light emitting diodes (OLEDs). In this work, the photophysical properties of a family of complexes based on phenyldiazine ligands were studied. Their ground state geometric and electronic structures as well as their absorption and emission spectra were investigated by the means of density functional theory (DFT) and time-dependent DFT (TD-DFT). An extremely good agreement between the computed and experimental values is obtained, thus suggesting that the computational protocol here applied could be used for the in silico screening and design of new Ir-based emitting complexes.