Nonadiabatic dynamical simulations to the radiative recombination of nonfullerene acceptor molecular excited states

Opt Lett. 2024 Nov 1;49(21):6077-6080. doi: 10.1364/OL.537965.

Abstract

Improving the radiative recombination rate of nonfullerene acceptor (NFA) molecular excited states can help to promote their photoluminescence quantum yield and thus reduce the nonradiative energy loss in NFA-based organic solar cells. In this Letter, by developing a nonadiabatic dynamical simulation method, we clarify quantitative correlations of some typical characteristics of NFA molecules with their radiative recombination rates. For a single NFA molecule, the weakening of electron-phonon coupling and the strengthening of electron-push-pull potential can each improve the radiative recombination rate. For different NFA molecular aggregates, their radiative recombination rates are all reduced compared with a single molecule, where the A-to-A and A-to-D type J-aggregates have higher rates than D-to-D type H-aggregate. To further improve the radiative recombination rate of NFA molecular J-aggregates, we should increase the intermolecular distance, such as extending the side chain length.