Functionalization of hybrid organic-inorganic materials for highly efficient photovoltaic materials

Low mobility and high recombination rates limit the incident photon conversion efficiency (IPCE) of organic-based photovoltaics. In this work we employ first-principles density functional theory calculations to investigate hybrid organic-inorganic materials designed to directly ameliorate these issues. By constructing superlattices composed of 2D transition metal phosphate sheets separated by ordered regions of well-known organic dyes, we show that one can significantly decrease recombination and increase charge carrier mobilities relative to typical organic photovoltaic materials. ~We discuss how functionalization of the molecules in the organic region can be used to simultaneously enhance exciton separation and tune the organic-inorganic band alignment to encourage charge transfer into the inorganic regions, which can act as high-mobility charge carrier channels. ~Our results suggest that nanostructured hybrid materials could significantly improve IPCE over traditional organic photovoltaics.