Theoretical studies on boron dimesityl-based thermally activated delayed fluorescence organic emitters: excited-state properties and mechanisms

Abstract

Herein we investigated the luminescence mechanism of thermally activated delayed fluorescence (TADF) of blue-emitting methoxy-carbazole (Cz) substituted and boron dimesityl-based (BM) compounds (CzBM-1, -2, and -3) in cyclohexane by density...

Carbonyl (CO)/N-based thermally activated delayed fluorescent materials with high efficiency and fast reverse intersystem crossing rate: a theoretical design and study

“…34,46,49 Many theoretical efforts have been devoted to investigating the luminescence mechanisms and designing new TADF materials with superior performance. The geometrical and electronic structures of TADF materials can be evaluated by using the first principles methods, 8,[50][51][52][53][54][55] while the corresponding photophysical performance can be predicted based on the excited state properties. 7,56 Moreover, the multiscale quantum mechanics and molecular mechanics (QM/MM) methods have been proposed to investigate the effects of the film environment 57 and molecular aggregation 58 on the photophysical properties.…”