A theoretical study: Green phosphorescent iridium(III) complexes with low-efficiency roll-off

A series of heterocyclic Ir(III) complexes used in organic light-emitting diode (OLED) materials with low-efficiency roll-off performance have been studied theoretically. Their electronic structures, spectral properties, and their application value in OLEDs are discussed. The geometries, electronic structures, lowest-lying singlet absorptions, and triplet emissions of (dmdppr-dmp)(2)Ir(dibm), and the theoretically designed models of (dmdppr-dmp)(2)Ir(acac), (dmdppr-dmp)(2)Ir(tpip), (dmdppr-Fdmp)(2)Ir(dibm), (dmdppr-Fdmp)(2)Ir(acac), and (dmdppr-Fdmp)(2)Ir(tpip) were investigated with density-functional-theory-based approaches, where dibm denotes 2,6-dimethy-3,5-heptanedionato-kappa(2)-O,O ', acac denotes acetylacetonate, and tpip denotes tetraphenylimido-diphosphinate.