Efficient separation of photo-generated charges in a ferroelectric molecular wire: nonadiabatic dynamics study on 3,5-dicyano-1,7-dimethylopyrrolo[3,2-f]indole trimer

摘要： In this work we propose and verify computationally a novel idea of spontaneous separation of charges photo-generated in a highly polar molecular 'wire'. The nuclear and electronic structure of the investigated system, so as the evolution of charge carriers, are characterized at the semi-empirical OM2/MRCI level of theory. Results point to the conclusion that 90% of optically prepared excitons break into charge carriers (holes and electrons) localized on the opposite monomeric units of the trimer on the time scale of 30 fs. Our findings can be helpful in design of photoactive and conducting components for molecular photovoltaic applications.