Exploring the mechanism of photoinduced charge transfer based on a dspirobifluorene- decorated donor under an external electric field

Charge separation and recombination dynamics of 3-(4-(9,9'-spirobi[fluorene]-3-yl(phenyl)amino)phenyl)acenaphtho[1,2-b]pyrazine-8,9-dicarboni-trile (SDPA-APDC) system with intervention of external electric field have been systematically explorated based on Marcus theory. Theoretical exploration on excited-state properties of SDPA-APDC system was presented with density functional theory and time-dependent density functional theory. Our results show the PCT reaction of SDPA-APDC system occurs in the inverted region judging from the result of |ΔG| > λ. Furthermore, the calculative KCS shows a evident variation with addition of different Fext strengths and the positive electric field behaves an accretion in KCS. Additionally, as meaningful parameter of the Marcus theory, electronic coupling and Gibbs free energy were affected by external electric field. Our results advise this strategy as a useful tool to evaluate the impact of external electric field on charge transfer process and conduct design of novel organic-based D/A interfaces.