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First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells

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    Energy Conversion and Storage; Energy and Charge Transport

    First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells
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    Computational Laboratory for Hybrid Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123, Perugia, Italy
    *E-mail: [email protected], [email protected]
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2012, 3, 16, 2146–2153
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    https://doi.org/10.1021/jz300839e
    Published July 26, 2012
    Copyright © 2012 American Chemical Society
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    Abstract

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    TiO2 cosensitization by different dyes having complementary absorption represents an appealing strategy to obtain panchromatic sensitization in dye-sensitized solar cells. Fluorescence (Föster) resonance energy transfer (FRET) from an energy relay dye to a sensitizing dye, both grafted onto TiO2, was effectively shown to produce additional photocurrent (Hardin et al. J. Am. Chem. Soc.2011, 133, 10662). Here we develop a realistic cosensitization model to provide a precise estimate of the geometrical parameters, which govern the FRET rate. The reliability of our model is fully confirmed by the quantitative reproduction of the experimental spectral shift in the naphtalocyanine absorption band and by the excellent agreement between the experimentally reported FRET rates. Our model provides a realistic picture of the cosensitized TiO2 interface and is capable, at the same time, of predicting the cosensitization mechanism and the associated FRET kinetics based on the sole photophysical characterization of the isolated donor/acceptor partners

    Copyright © 2012 American Chemical Society

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    Supporting Information

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    Optimized structure of the AS02@TiO2 system in the alternative “diagonal” configuration; details of the coadsorption schemes selection and top views of the 2_A, 3_X, and 4_X coadsorption patterns and corresponding interaction energies; scheme of the relative orientation of the AS02 and C106 dipole moments in the 4_B coadsorption pattern and their values; and calculated values of the angle α, β, and γ for each AS02-C106 couple. This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2012, 3, 16, 2146–2153
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jz300839e
    Published July 26, 2012
    Copyright © 2012 American Chemical Society
    Request reuse permissions

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