We report a quantum-chemistry analysis of four heteroleptic iridium(III) complexes (tfmppy)(2)Ir(tpip) [tfmppy = 4-trifluoromethylphenylpyridine, tpip = tetraphenylimido-diphosphinate] (1), (tfmpyN(3))(2)-Ir(tpip) [tfmpyN(3) = 4-trifluoromethylphenyl-[1,2,3]-triazole] (2), (CN-pyN(3))(2)Ir(tpip) [CN-pyN(3) = 4-cyanophenyl-[1,2,3]-triazole] (3) (ph-pta)(2)Ir(tpip) [ph-pta = 2-(5-phenyl-[1,2,4]-triazol-3-yl)-pyridine] (4), which have been studied by using density functional theory (DFT) and time-dependent DFT (TDDFT) methods, to investigate their electronic structures, injection and transport properties, absorption and phosphorescence mechanism. The results reveal the different cyclometalated ligands have a large impact on the charge transfer performances of the studied complexes. The complex 4 possess better charge transfer abilities and balanced charge transfer rates, which is a potential candidate as blue-emitting material. (C) 2013 Elsevier B.V. All rights reserved.