Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients

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) 2 Ir(bpp), (tbi‐c) 2 Ir(bpp), (tbi) 2 Ir(dbm), (tbi‐c) 2 Ir(dbm), (tbi) 2 Ir(pic), and (tbi‐c) 2 Ir(pic). bpp = (2Z)‐3‐hydroxy‐13‐diphenylprop‐2‐en‐1‐one; dbm = 1,3‐di‐phenyl‐1, 3‐propanedione; pic = picolinate.