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Interfacial design for reducing charge recombination in photovoltaics
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19. M. E. Casida, in Recent Advances in Density Functional Methods (Part I), edited by D. P. Chong (World Scientific, Singapore, 1995), pp. 155–192.
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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/C60 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.
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