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

Abstract

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 (k_r, k_nr), 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. Our findings indicate that all systems, except for 2a and 2b, exhibit a small S₁–T₁ energetic gap (ΔE ≤ 0.60 eV) and promising SOC matrix elements (25–93 cm⁻¹), leading to a significant intersystem crossing (ISC) process. These complexes also show promising radiative relaxation rates (k_r = ∼10⁻⁴ s⁻¹) and high phosphorescent quantum yields (Φ > 30%). Thus, our results confirm that six out of the eight selected Pt(II) complexes are promising candidates for use in the emitting layer (EML) of OLED devices as efficient green emitters.