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Anisotropic Hole Transport in a p-Quaterphenyl Molecular Crystal: Theory and Simulation

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2021, 125, 23, 13002-13013
    C: Physical Properties of Materials and Interfaces

    Anisotropic Hole Transport in a p-Quaterphenyl Molecular Crystal: Theory and Simulation
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    • A. Ya Freidzon*
      A. Ya Freidzon
      Federal Research Center “Crystallography and Photonics” Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, Moscow 119421, Russia
      National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoye Shosse 31, Moscow 115409, Russia
      *Email: [email protected]
      More by A. Ya Freidzon
      Orcidhttps://orcid.org/0000-0002-7473-7692
    • A. A. Bagaturyants
      A. A. Bagaturyants
      Federal Research Center “Crystallography and Photonics” Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, Moscow 119421, Russia
      National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoye Shosse 31, Moscow 115409, Russia
      More by A. A. Bagaturyants
      Orcidhttps://orcid.org/0000-0002-4006-2834
    • Ya. V. Burdakov
      Ya. V. Burdakov
      Federal Research Center “Crystallography and Photonics” Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, Moscow 119421, Russia
      National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoye Shosse 31, Moscow 115409, Russia
      More by Ya. V. Burdakov
    • V. R. Nikitenko
      V. R. Nikitenko
      National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoye Shosse 31, Moscow 115409, Russia
      More by V. R. Nikitenko
      Orcidhttps://orcid.org/0000-0001-8673-5048
    • V. A. Postnikov
      V. A. Postnikov
      Federal Research Center “Crystallography and Photonics” A.V. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninsky prosp. 59, Moscow 119333, Russia
      More by V. A. Postnikov
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2021, 125, 23, 13002–13013
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    https://doi.org/10.1021/acs.jpcc.1c02779
    Published June 4, 2021
    Copyright © 2021 American Chemical Society
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    Abstract

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    A computational procedure is proposed for predicting the charge hopping rate in organic semiconductor crystals. The procedure is verified using a p-quaterphenyl molecular crystal as the test system, in which the thermally activated hole mobility is relatively low, its hole states are localized, and, hence, charge transport is of hopping character. The hole mobility in p-quaterphenyl is simulated by the Monte Carlo method with the hopping probability governed by a Marcus-like rate constant. The microscopic parameters of the Marcus model have been calculated by ab initio multireference quantum chemical method (XMCQDPT/CASSCF). Molecular conformation and crystal environment effects on the Marcus hopping parameters are studied. It is found that different arrangements of monomers typical for the crystal structure provide different hopping parameters and, hence, different hole mobilities in different directions. Monte Carlo simulations of the hole mobility predict that the hole mobility attains its maximum in the [100] direction, where hopping occurs through parallel monomers at the closest distance, which is lower than 0.01 cm2/(V·s).

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02779.

    • Structures and hole-hopping profiles of dimers A–D with different conformations of monomers; hole-hopping profiles for the same dimers in the homogeneous polarizable environment; discussion of the effect of monomer conformations on the hole-hopping profiles; structures and hole-hopping profiles for herringbone and close-packed parallel-displaced trimers; discussion of the effect of the third molecule on the hopping profile; structures and hole-hopping profiles for dimer A1 surrounded by small clusters of 4P represented as effective fragment potentials; values of L0, B, and μ∞ according to formula (4) (PDF)

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    This article is cited by 4 publications.

    1. Alexandra Freidzon, Nikita Dubinets, Alexander Bagaturyants. Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics. The Journal of Physical Chemistry A 2022, 126 (13) , 2111-2118. https://doi.org/10.1021/acs.jpca.1c10386
    2. V. A. Postnikov, N. I. Sorokina, M. S. Lyasnikova, G. A. Yurasik, A. A. Kylishov, T. A. Sorokin, O. V. Borshchev, E. A. Svidchenko, N. M. Surin. Crystals of para-quaterphenyl and its trimethylsilyl derivative. I. Growth from solutions, structure and crystal chemical analysis by the Hirschfeld surface method. Kristallografiâ 2024, 69 (5) , 891-906. https://doi.org/10.31857/S0023476124050164
    3. V. A. Postnikov, N. I. Sorokina, M. S. Lyasnikova, G. A. Yurasik, A. A. Kulishov, T. A. Sorokin, O. V. Borshchev, E. A. Svidchenko, N. M. Surin. Crystals of para-Quaterphenyl and Its Trimethylsilyl Derivative. I: Growth from Solutions, Structure, and Crystal Chemical Analysis by the Hirschfeld Surface Method. Crystallography Reports 2024, 69 (5) , 756-770. https://doi.org/10.1134/S1063774524601886
    4. Ya. V. Burdakov, A. Yu. Saunina, H. Bässler, A. Köhler, V. R. Nikitenko. Modeling of charge transport in polymers with embedded crystallites. Physical Review B 2023, 108 (8) https://doi.org/10.1103/PhysRevB.108.085301
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2021, 125, 23, 13002–13013
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.1c02779
    Published June 4, 2021
    Copyright © 2021 American Chemical Society
    Request reuse permissions

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