DFT/TD-DFT study of electronic and phosphorescent properties in cycloplatinated complexes: implications for OLEDs.

High level density functional and time-dependent density functional (DFT, TD-DFT) theoretical methods have been employed to investigate the photophysical properties of 5 inorganic compounds resulting from Pt(ii) and ppy (2-phenyl-pyridine) ligands. This study is intended to provide insight into the capability of the selected systems to be used in OLED devices. In addition to an exploration of their ground and excited state geometry and electronic structures, the electronic transitions responsible for their absorption and spectra, as well as other photophysical properties, have been analyzed. To this end, their charge transfer parameters, the triplet exciton generation, phosphorescence quantum yield, and radiative decay rates have been studied. Overall, the results confirm that the selected systems are promising candidates to be used in OLED devices. Moreover, the results of this study assist in understanding the photophysical properties of Pt(ii) complexes with ppy ligands.