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In organic photovoltaics, the mechanism by which free electrons and holes are generated, overcoming the Coulomb attraction, is a currently much debated topic. To elucidate this mechanism at a molecular level, we carried out a combined electronic structure and quantum dynamical analysis that captures the elementary events from the exciton dissociation to the free carrier generation at polymer/fullerene donor/acceptor heterojunctions. Our calculations show that experimentally observed efficient charge separations can be explained by a combination of two effects: First, the delocalization of charges which substantially reduces the Coulomb barrier, and second, the vibronically hot nature of the charge-transfer state which promotes charge dissociation beyond the barrier. These effects facilitate an ultrafast charge separation even at low-band-offset heterojunctions.

Ultrafast Charge Separation in Organic Photovoltaics Enhanced by Charge Delocalization and Vibronically Hot Exciton Dissociation