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Issue 30, 2011
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First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells

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Abstract

Using Time-Dependent Density Functional Theory (TD-DFT), we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins, namely, NKX-2311 and NKX-2593. The two sensitizers (dyes) differ only in their linker moieties and are shown to have different absorption spectra when adsorbed on to the TiO2 surface. Knowledge of different light absorption and charge transfer (CT) behavior within these complexes is useful for further improving the photo-dynamics of newer organic dyes presently being designed and investigated worldwide. Moreover, we have also investigated the effect of deprotonation of the sensitizers' carboxylic groups during adsorption on the titania surface and the excited state electronic properties of the resulting species.

Graphical abstract: First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells

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Publication details

The article was received on 04 Mar 2011, accepted on 27 Apr 2011 and first published on 23 Jun 2011


Article type: Paper
DOI: 10.1039/C1JM10953G
Citation: J. Mater. Chem., 2011,21, 11101-11108
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    First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells

    S. Agrawal, P. Dev, N. J. English, K. R. Thampi and J. M. D. MacElroy, J. Mater. Chem., 2011, 21, 11101
    DOI: 10.1039/C1JM10953G

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