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

The complexes AlQ(3) 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 AlQ(3) to investigate the optoelectronic properties of the Ir(III)-centred derivatives including (ppy)(2)IrQ, (ppy)IrQ(2) and IrQ(3) 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. IrQ(3) and (ppy)(2)IrQ possess good electron transfer performance, while (ppy)IrQ(2) might have hole transport properties.