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• W2071638851 startingPage "2737" @default.
• W2071638851 abstract "The electronic and geometric structure of a prototypical polymer/fullerene interface used in photovoltaic cells (P3HT/PCBM) is investigated theoretically using a combination of classical and quantum simulation methods. It is shown that the electronic structure of P3HT in contact with PCBM is significantly altered compared to bulk P3HT. Due to the additional free volume of the interface, P3HT chains close to PCBM are more disordered, and consequently, they are characterized by an increased band gap. Excitons and holes are therefore repelled by the interface. This provides a possible explanation of the low recombination efficiency and supports the direct formation of “quasi-free” charge-separated species at the interface." @default.
• W2071638851 created "2016-06-24" @default.
• W2071638851 creator A5057401032 @default.
• W2071638851 creator A5080434079 @default.
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• W2071638851 date "2011-10-14" @default.
• W2071638851 modified "2023-10-14" @default.
• W2071638851 title "Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells" @default.
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• W2071638851 doi "https://doi.org/10.1021/jz201325g" @default.
• W2071638851 hasPublicationYear "2011" @default.
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