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Christopher E. Patrick and Feliciano Giustino Structural and Electronic Properties of Semiconductor-Sensitized Solar-Cell Interfaces Advanced Functional Materials 21

Version of Record online: 28 SEP 2011 | DOI: 10.1002/adfm.201101103

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The interface between TiO2 and Sb2S3 found in semiconductor-sensitized solar cells is investigated by means of first-principles calculations. An atomistic model of the TiO2/Sb2S3 interface is proposed, and the interfacial energy-level alignment and ideal open-circuit voltage are determined. The analysis of other isostructural sensitizers indicates that antimonselite (Sb2Se3) holds potential for delivering higher energy conversion efficiencies than the TiO2/Sb2S3 system.

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