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Singlet Fission for Dye-Sensitized Solar Cells:  Can a Suitable Sensitizer Be Found?

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    Singlet Fission for Dye-Sensitized Solar Cells:  Can a Suitable Sensitizer Be Found?
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    Contribution from the Department of Chemistry and Materials Research Center, Northwestern University, Evanston, Illinois 60208, National Renewable Energy Laboratory, Golden, Colorado 80401, and Department of Chemistry and Biochemistry, University of Colorado at Boulder, Boulder, Colorado 80309-0215
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2006, 128, 51, 16546–16553
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    https://doi.org/10.1021/ja063980h
    Published December 8, 2006
    Copyright © 2006 American Chemical Society
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    Abstract

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    We discuss possible improvements in the efficiency of dye-sensitized photovoltaic cells using dyes capable of singlet fission into two triplets, thus producing two electron−hole pairs from a single photon. It is pointed out that, in addition to derivatives of large alternant hydrocarbons, those of biradicals are also likely candidates for a favorable ordering of excited-state energy levels, E(T2), E(S1) > 2E(T1). A large number of potentially favorable structures has been examined by the semiempirical Pariser−Parr−Pople method and some also by the time-dependent density functional theory method. Several likely candidates have been identified for experimental examination.

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    †

     Northwestern University.

    ‡

     National Renewable Energy Laboratory.

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     University of Colorado.

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    In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

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    Energies and optimized geometries of DFT-calculated structures. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cite this: J. Am. Chem. Soc. 2006, 128, 51, 16546–16553
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