Photophysical properties of Pt(ii) complexes based on the benzoquinoline (bzq) ligand with OLED implication: a theoretical study.

In this study, we investigate photophysical properties of eight inorganic Pt(ii) complexes containing the bzq (benzoquinoline) ligand for OLED applications using high-level density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. We explore the radiative and non-radiative relaxation constants ( , ), spin-orbit coupling (SOC) matrix elements, and spectral properties. To ensure compatibility between the host and guest compounds, we determine the HOMO and LUMO energy levels, as well as the triplet excitation energies of the selected systems, and evaluate their efficiency for OLED devices.

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.