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Updated: Oct 25, 2026

Scale-up Chemical Synthesis of Thermally-activated Delayed Fluorescence Emitters Based on the Dibenzothiophene-S,S-Dioxide Core
Published on: October 24, 2017
Aggregation-Induced TADF Mechanism of Ortho-Phenylene-Linked Donor-Acceptor BF2 Compounds Elucidated via Multiscale
Dezheng Fang1, Xuyang Shang1, Zan Zhang1
1Shandong Key Laboratory of Medical Physics and Image Processing, Shandong Engineering Research Center for Medical Physical Imaging Technology, School of Physics and Physical Engineering, Qufu Normal University, Qufu273165, Shandong, China.
Abstract:
Aggregation-induced emission thermally activated delayed fluorescence (AIE-TADF) materials have received widespread attention due to having both high exciton utilization efficiency and excellent solid-state luminescence performance. Nevertheless, the underlying effects of aggregate packing configurations on molecular luminescence behaviors and corresponding luminescence mechanisms remain insufficiently elucidated. In this work, the quantum mechanics/molecular mechanics (QM/MM) method, thermal vibration correlation function (TVCF) theory, and Marcus energy transfer model are used to theoretically investigate the luminescence properties of these two boron heterocycle-based TADF molecules (M1 and M2) in toluene, crystal, and doped film. Calculations show that both molecules have a small singlet-triplet energy gap (ΔEST) in different phase states, capable of realizing effective reverse intersystem crossing (RISC). Phase state changes can regulate orbital transition components and excited-state transition modes and effectively restrict geometric structure relaxation, thereby realizing an increase in radiative rate and a decrease in nonradiative rate. M1 has a faster RISC rate and higher luminescence efficiency in the aggregated state. In addition, stronger electronic coupling makes M1 have a higher singlet exciton energy transfer rate, while relatively balanced reorganization energy and Gibbs free energy make M2 exhibit a higher triplet exciton energy transfer rate. This study reveals the key impact of different phase state changes on the highly efficient luminescence of AIE-TADF, providing a theoretical basis for the design of OLED materials with excellent solid-state luminescence performance.
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