Dynamical view of charge transport and separation in nanojunctions

Transport and charge separation are crucial steps in molecular or hybrid energy converters. We have developed a theoretical-numerical framework within the nonequilibrium Green’s function formalism to investigate the time-dependent transport of charges and energy, including the Coulomb interaction in the Hartree-Fock approximation. We thus analyze charge transport and separation in a donor-acceptor nanojunction illuminated with a femtosecond laser pulse. Our analysis conducts us to depart from the standard view of static density of states and driving energy, and to rather define and handle dynamical quantities on which relying to design ultrafast optoelectronics and highly efficient photovoltaics.