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• W3204495666 abstract "Charge-transfer excitons (CTX) at organic donor/acceptor interfaces are considered important intermediates for charge separation in photovoltaic devices. Crystalline model systems provide microscopic insights into the nature of such states as they enable microscopic structure-property investigations. Here, we use angular-resolved UV/Vis absorption spectroscopy to characterize the CTX of crystalline pentacene:perfluoro-pentacene (PEN:PFP) films allowing to determine the polarization of this state. This analysis is complemented by first-principles many-body calculations, performed on the three-dimensional PEN:PFP co-crystal, which confirm that the lowest-energy excitation is a CTX. Analogous simulations performed on bimolecular clusters are unable to reproduce this state. We ascribe this failure to the lack of long-range interactions and wave-function periodicity in these cluster calculations, which appear to remain a valid tool for modelling properties of organic materials ruled by local intermolecular couplings." @default.
• W3204495666 created "2021-10-11" @default.
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• W3204495666 date "2021-10-03" @default.
• W3204495666 modified "2023-09-27" @default.
• W3204495666 title "Polarization Resolved Optical Excitation of Charge-Transfer Excitons in PEN:PFP Co-Crystalline Films: Limits of Non-Periodic Modelling." @default.
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• W3204495666 hasPublicationYear "2021" @default.
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