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Keian Noori and Feliciano Giustino Ideal Energy-Level Alignment at the ZnO/P3HT Photovoltaic Interface Advanced Functional Materials 22

Version of Record online: 20 JUL 2012 | DOI: 10.1002/adfm.201201478

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Using first-principles calculations the energy-level alignment of organic/inorganic solar cell interfaces based on ZnO and poly(3-hexylthiophene) (P3HT) is investigated. The interfacial charge transfer is shown to increase the ideal open-circuit voltage with respect to the electron-affinity rule by 0.5 V. The findings suggest that that there is room for improving the efficiency of these devices by tailoring the semiconductor/polymer interface at the nanometer-scale..

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