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Issue 11, 2011
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Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes

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Abstract

A full understanding of the elementary processes taking place in dye-sensitised solar cells requires an accurate description of the electronic structure of the dyes, the semiconductor surface, the electrolyte and their interactions. This review describes how electronic structure calculations have contributed to the field since its first steps and what methodologies have been adopted to study the charge transfer processes at the interface. Not all properties are equally predictable with electronic structure methods, and this work highlights the main success areas (e.g. the rationalization of the optical properties of the dyes), the recent developments (e.g. the improved description of the dye–semiconductor interaction) and the key challenges for the future (e.g. the calculation of charge recombination rate).

Graphical abstract: Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes

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Publication details

The article was received on 07 Jun 2011, accepted on 15 Aug 2011 and first published on 21 Sep 2011


Article type: Review Article
DOI: 10.1039/C1EE01906F
Citation: Energy Environ. Sci., 2011,4, 4473-4495
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    Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes

    N. Martsinovich and A. Troisi, Energy Environ. Sci., 2011, 4, 4473
    DOI: 10.1039/C1EE01906F

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