Search

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)2Ir(dpm), (mmpyp)2Ir(dpm), (dtp)2Ir(tpip), (mmpyp)2Ir(tpip), (dtp)2Ir(pic), and (mmpyp)2Ir(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 kISC. [ABSTRACT FROM AUTHOR]

In this paper, several Ir (III) complexes with transition metal as the central atom formed by the corresponding combination of two main ligands and three auxiliary ligands have been studied theoretically. The electronic structure, frontier molecular orbital, and spin orbit coupling data are used to analyze its application value in light emitting devices. The density functional theory is used to study (tbi)2Ir(bpp), (tbi‐c)2Ir(bpp), (tbi)2Ir(dbm), (tbi‐c)2Ir(dbm), (tbi)2Ir(pic), and (tbi‐c)2Ir(pic). bpp = (2Z)‐3‐hydroxy‐13‐diphenylprop‐2‐en‐1‐one; dbm = 1,3‐di‐phenyl‐1, 3‐propanedione; pic = picolinate. [ABSTRACT FROM AUTHOR]