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    Computational Design and Selection of Optimal Organic Photovoltaic Materials
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    † Analytical and Biological Chemistry Research Facility, University College Cork, Western Road, Cork, Ireland
    ‡ Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, United States
    E-mail: [email protected]
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2011, 115, 32, 16200–16210
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    https://doi.org/10.1021/jp202765c
    Published July 6, 2011
    Copyright © 2011 American Chemical Society
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    Abstract

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    Conjugated organic polymers are key building blocks of low-cost photovoltaic materials. We have examined over 90 000 copolymers using computational predictions to solve the “inverse design” of molecular structures with optimum properties for highly efficient solar cells (specifically matching optical excitation energies and excited-state energies). Our approach, which uses a genetic algorithm to search the space of synthetically accessible copolymers of six or eight monomer units, yields hundreds of candidate copolymers with predicted efficiencies over 8% (the current experimental record), including many predicted to be over 10% efficient. We discuss trends in polymer sequences and motifs found in the most frequent monomers and dimers in these highly efficient targets and derive design rules for the selection of appropriate donor and acceptor molecules. We show how additional computationally intensive filtering steps can be used, for example, to eliminate targets likely to have poor hole mobilities. Our method effectively targets optimum electronic structure and optical properties far more efficiently than time-consuming serial experiments or computational studies and can be applied to similar problems in other areas of materials science.

    Copyright © 2011 American Chemical Society

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    Complete text of ref 48, table of monomer structures, full details of the genetic algorithm implementation, figures and data for calibration of PM6/ZINDO excitation energies and ionization potentials with experiment, and tables of top tetramers, hexamers, and octamers. Details can be found at http://hutchison.chem.pitt.edu/. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cite this: J. Phys. Chem. C 2011, 115, 32, 16200–16210
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    https://doi.org/10.1021/jp202765c
    Published July 6, 2011
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