Homoleptic phosphorescent cyclometalated iridium(III) complexes with charge transporting groups: a theoretical study

Abstract

Phosphorescent iridium complexes of (2,4-difluorophenyl)pyridine serve as effective phosphors for white and blue electrophosphorescent organic light emitting devices. Charge transport and emissive properties of these organometallic phosphors can be tuned for organic light emitting device (OLED) applications by chemical functionalisation. Charge transporting functionality can also be introduced to enhance charge transport without changing the emission colour. The ground-state and low-lying excited electronic states in substituted cyclometalated iridium(III) complexes are studied using density functional theory techniques. A theoretical study of structure property relationship of substituted cyclometalated iridium(III) complexes was carried out. Based on this work, we have put forward design rules for emitters with enhanced charge transport properties.