Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells |
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Authors: | Monari Antonio Assfeld Xavier Beley Marc Gros Philippe C |
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Affiliation: | Equipe de Chimie et Biochimie The?oriques, Institut Jean Barriol, Nancy Universite?, Vandoeuvre-le?s-Nancy, France. antonio.monari@cbt.uhp-nancy.fr |
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Abstract: | Two relevant, recently reported, ruthenium-based complexes to be used as sensitizers in Gra?tzel photovoltaic cells are theoretically studied. The UV/vis absorption spectra have been computed within the time-dependent density functional theory formalism. The obtained excitation energies are compared with the experimental results, and the nature of the transition is analyzed in terms of the electronic density. A preliminary study on the performance of different functionals against the equation of motion coupled cluster is performed on a smaller model system. |
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