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Julien Idé, Sébastien Mothy, Adrien Savoyant, Alain Fritsch, Philippe Aurel, Raphaël Méreau, Laurent Ducasse, Jérôme Cornil, David Beljonne and Frédéric Castet Interfacial dipole and band bending in model pentacene/C60 heterojunctions International Journal of Quantum Chemistry 113

Version of Record online: 7 FEB 2012 | DOI: 10.1002/qua.24006

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Understanding of the mechanism governing the free charge carrier generation in organic photovoltaic cells is a hot issue in organic electronics. Devices combining electron-donating and electron-accepting organic materials can yield very high internal conversion efficiencies provided the energy levels of the two materials are properly tuned. In this article quantum chemical results are presented that further illustrate how the intrinsic band bending at the pentacene7sol;C60 model heterojunction can be tuned by the relative orientation of the molecules in the vicinity of the interface.

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