Theoretical study of the solid-state effect on red hot excitons combined with aggregation induced emission molecule

Abstract

In this study, we have theoretically investigated the solid-state effects of three molecules that combine the hot exciton and AIE mechanisms. The results show that the AIE effect is verified by the decreased H-R factor of the molecule in the solid phase due to the RIR effect.TPAPHOC2 has stronger intermolecular interactions in the solid phase and its fluorescence quantum yield is more different from that in solution. The molecules have smaller ΔES1-T2 and larger SOC in thin films, which promotes the RISC process. The study well explains the experimental results and provides insights into the molecular design.