Organic/inorganic donor-acceptor interfaces are gaining growing attention inorganic photovoltaic applications as each component of the interface offersunique attributes. Here we use hybrid-density functional theory to examine theelectronic structure of sexithiophene/ZnO interfaces. We find that interfacialmolecular orientations strongly influence the adsorption energy, the energylevel alignment, and the open circuit voltage. We attribute the orientationdependence to the varied strength of electronic coupling between the moleculeand the substrate. Our study suggests that photovoltaic performance can beoptimized by controlling the interfacial design of molecular orientations.
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