Accurate Control of Deuterated Locations and Amount of Deep Blue Ir(dfpypy)₂pic for Phosphorescent Efficiency Enhancement: Evaluations from Theoretical Aspect

Abstract

A well-known deep-blue emitting iridium(III) complex was selected for deuterium isotope effect evalua-tion, both on deuterated locations and numbers, through theoretical investigation. It was revealed that the containment of the d site deuteriation of ancillary ligand picolinate enabled the non-radiative deactivation process to be repessed, and thereby improving the quantum efficiency through such a simple and controllable approach.

Keywords

Organic light-emitting diode(OLED) / Ir(III) complex / Time-dependent density functional theory(TD-DFT) / Excited state / Deuteriation strategy

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