Potential strategy used for controlling the phosphorescent properties in tetradentate Pt(II) complexes: Effect of azole ligand

Abstract

Designing deep‐blue phosphorescent materials is vital and essential in the construction of white organic light‐emitting diodes. Using density functional theory (DFT) and time‐dependent DFT, three tetradentate Pt(II) complexes were investigated in detail to reveal the influence of azole ligand with varying number of N atoms on the emission wavelengths and radiative and non‐radiative decay processes. The calculated results indicate that with an increase of N atoms in azole rings, the radiative decay process can be effectively facilitated. Moreover, an increase of N atoms in azole rings could lead to a distinct blue‐shift of emission wavelengths from 553 to 470 nm. Also, the non‐radiative decay processes, including temperature‐independent and temperature‐dependent ones, were taken into account. The results may provide some valuable and meaningful information for designing high‐performance phosphorescent Pt(II) complexes.