Abstract
Abstract Excited state dynamics and charge transfer property of an orange-red thermally activated delayed fluorescence (TADF) emitter are theoretically investigated by a quantum mechanics/molecular mechanics (QM/MM) method and kinetic Monte Carlo simulation. The factors that influence internal quantum efficiency of the organic light-emitting diode (OLED) based on an asymmetric donor–acceptor (D–A) type molecule 10-(7-fluoro-2,3-diphenylquinoxalin-6-yl)-10H-phenoxazine (FDQPXZ) are analyzed. The results show that the intramolecular rotation of donor unit is restricted because of the enhanced intermolecular interaction in solid phase, which hinders the non-radiative consumption of the excited state energy. The decreased reorganization energy in solid phase is mainly contributed by dihedral angle in low-frequency (
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