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Effects of the Environment on Charge Transport in Molecular Wires

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2012, 116, 48, 25213-25225
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    Effects of the Environment on Charge Transport in Molecular Wires
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    † Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States
    ‡ Chemistry Research Laboratory, University of Oxford, Oxford OX1 2JD, U.K.
    § Chemistry of Novel Materials Laboratory, University of Mons, Mons, Belgium
    ∥ Department of Chemical Engineering, Delft University of Technology, Delft, The Netherlands
    *E-mail: [email protected]
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2012, 116, 48, 25213–25225
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp307216q
    Published November 15, 2012
    Copyright © 2012 American Chemical Society
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    Abstract

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    Supramolecular engineering offers opportunities for creating polymer-based materials with tailored conductive properties. However, this requires an understanding of intermolecular interaction effects on intramolecular charge transport. We present a study of hole transport along molecular wires consisting of fluorene–p-biphenyl or Zn–porphyrin monomer units, in dilute solutions. The intramolecular hole mobility was studied by pulse radiolysis–time-resolved microwave conductivity. Experiments were supplemented by charge transport simulations employing a quantum-mechanical description of the hole and a classical description of the polymer and solvent dynamics. The model was parametrized using ab initio and molecular dynamics calculations. It was found that the solvent-induced energy disorder along a polymer chain in common solvents (benzene, cyclohexane, acetonitrile, water) is ∼1 eV, significantly greater than the values of 0.05–0.2 eV commonly cited in the literature. Environment-induced disorder of this magnitude has profound consequences for intramolecular charge transport. The hole initial state upon injection onto a molecular wire also influences the mobility. Experiments and simulations demonstrate that supramolecular modification of polymers (coordination, rotaxination) can significantly enhance or suppress charge transport. Incorporating a molecular level description of the immediate supramolecular and solvent environment into charge transport models improves their predictive potential, providing a valuable tool for material design.

    Copyright © 2012 American Chemical Society

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    Supporting Information

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    Potential barriers for the relative rotation of PFBP and Zn–porphyrin based molecular wire fragment units. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cited By

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    This article is cited by 16 publications.

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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2012, 116, 48, 25213–25225
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp307216q
    Published November 15, 2012
    Copyright © 2012 American Chemical Society
    Request reuse permissions

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