Efficient Separation of Photogenerated Charges in a Ferroelectric Molecular Wire: Nonadiabatic Dynamics Study on 3,5-Dicyano-1,7-dimethylopyrrolo[3,2-f]indole Trimer

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, considering 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 a timescale of 30 fs. Our findings could be helpful in the design of photoactive and conducting components for molecular photovoltaic applications.