Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review (original) (raw)

We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations. organic photovoltaics, organic-organic interface, multi-scale simulations