Quantitative prediction of photoluminescence quantum yields of phosphors from first principles

Abstract

Optimizing the photoluminescence quantum yields of Ir(III) complexes is the key to their application as phosphors in organic light-emitting diodes (OLEDs). This work demonstrates for the first time that quantitative predictions of photoluminescence quantum yields (PLQY) in a series of blue-to-green Ir(III) complexes can be derived exclusively from electronic structure calculations.