Interfacial Design For Reducing Charge Recombination In Photovoltaics

Key to high power conversion efficiency of organic solar cells is to minimize charge recombination (CR) at electron donor/acceptor interfaces. Here, nonadiabatic quantum molecular dynamics simulation shows how the interfacial structure can be controlled by molecular design at acene/C-60 interfaces to suppress CR. Orders-of-magnitude reduction of the CR rate is achieved through drastic modification of interfacial structure by attaching phenyl groups to tetracene. This finding confirms a molecular design principle for efficient organic photovoltaics underlying a recent experimental study. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4794983]