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- W3189277018 abstract "In organic photovoltaics, charges can separate efficiently despite their Coulomb attraction being an order of magnitude greater than the available thermal energy. Delocalisation has been suggested to explain this fact, because it could increase the initial separation of charges in the charge-transfer (CT) state, reducing their attraction. However, understanding the mechanism requires a kinetic model of delocalised charge separation, which has proven difficult because it involves tracking the correlated quantum-mechanical motion of the electron and the hole in large simulation boxes required for disordered materials. Here, we report the first three-dimensional simulations of charge-separation dynamics in the presence of disorder, delocalisation, and polaron formation, finding that even slight delocalisation, across less than two molecules, can significantly enhance the charge-separation efficiency, even starting with thermalised CT states. Importantly, delocalisation does not enhance efficiency by reducing the Coulomb attraction; instead, the enhancement is a kinetic effect produced by the increased overlap of electronic states." @default.
- W3189277018 created "2021-08-16" @default.
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- W3189277018 date "2021-08-11" @default.
- W3189277018 modified "2023-09-27" @default.
- W3189277018 title "Even a little delocalisation produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics" @default.
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