A theory study based on DFT/TD‐DFT for a series of Ir(III) complexes with the low‐efficiency roll‐off and the high‐inter‐system crossover rate properties

This study employs density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) to investigate a series of cyclometallated Ir(III) complexes for their application as OLED light‐emitting materials, including (dtp) 2 Ir(dpm), (mmpyp) 2 Ir(dpm), (dtp) 2 Ir(tpip), (mmpyp) 2 Ir(tpip), (dtp) 2 Ir(pic), and (mmpyp) 2 Ir(pic). Their geometries, frontier molecular orbital properties, ionization potential, electron affinity, absorption and emission spectra, and spin‐orbit coupling properties have been analyzed respectively. Through comparison, we have identified complexes with reduced efficiency roll‐off and enhanced k ISC .