Theoretical study on the electron transfer and phosphorescent properties of iridium(iii) complexes with 2-phenylpyridyl and 8-hydroxyquinolate ligands

Abstract

The complexes AlQ₃ and Ir(ppy)₃ (Q = 8-hydroxyquinolate; ppy = 2-phenylpyridyl) are typical green emitting fluorescence and phosphorescence materials, respectively. Here we hybridize Ir(ppy)₃ with AlQ₃ to investigate the optoelectronic properties of the Ir(III)-centred derivatives including (ppy)₂IrQ, (ppy)IrQ₂ and IrQ₃ by using density functional methods. Our calculations show that the derivative Ir(III) complexes are red emitting phosphorescence materials. The characters of the lowest triplet excited states for these Ir(III) complexes are mainly dominated by the 8-hydroxyquinolate ligand. IrQ₃ and (ppy)₂IrQ possess good electron transfer performance, while (ppy)IrQ₂ might have hole transport properties.