Theoretical study of the thermally activated delayed fluorescence (TADF) combined with aggregation-induced emission (AIE) molecular solid-state effect on the luminescence mechanism

Multifunctional TADF molecules have attracted significant attention from the field. In this work the luminescence mechanisms of TADF-AIE molecules DMAC-TRZ, PFDMAC-TRZ and DPFDMAC-TRZ in distinct aggregation states were investigated using QM/MM method and MD simulations. Results show that the AIE property was confirmed by comparing the luminescence properties in different aggregation states, where the molecule aggregates with its enhanced radiation rate and reduced non-radiation rate. In addition, the aggregation state reduces the ΔES1-T1, and enhances the SOC, thus increasing the k(R)ISC. The computational results provide valuable information for understanding the luminescence mechanism of molecules with TADF-AIE properties.