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Transferable Approach of Semi-Empirical Modeling of Disordered Mixed-Halide Hybrid Perovskites CH3NH3Pb(I1–xBrx)3: Prediction of Thermodynamic Properties, Phase Stability, and Deviations from Vegard’s Law

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    Transferable Approach of Semi-Empirical Modeling of Disordered Mixed-Halide Hybrid Perovskites CH3NH3Pb(I1–xBrx)3: Prediction of Thermodynamic Properties, Phase Stability, and Deviations from Vegard’s Law
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    • Ekaterina I. Marchenko
      Ekaterina I. Marchenko
      Laboratory of New Materials for Solar Energetics, Department of Materials Science  and  Department of Geology, Lomonosov Moscow State University, 1 Lenin Hills, 119991 Moscow, Russia
      More by Ekaterina I. Marchenko
    • Sergey A. Fateev
      Sergey A. Fateev
      Laboratory of New Materials for Solar Energetics, Department of Materials Science, Lomonosov Moscow State University, 1 Lenin Hills, 119991 Moscow, Russia
      More by Sergey A. Fateev
    • Andrey A. Petrov
      Andrey A. Petrov
      Laboratory of New Materials for Solar Energetics, Department of Materials Science, Lomonosov Moscow State University, 1 Lenin Hills, 119991 Moscow, Russia
      More by Andrey A. Petrov
      Orcidhttp://orcid.org/0000-0003-0368-8800
    • Eugene A. Goodilin
      Eugene A. Goodilin
      Laboratory of New Materials for Solar Energetics, Department of Materials Science  and  Department of Chemistry, Lomonosov Moscow State University, 1 Lenin Hills, 119991 Moscow, Russia
      More by Eugene A. Goodilin
    • Nikolay N. Eremin
      Nikolay N. Eremin
      Department of Geology, Lomonosov Moscow State University, 1 Lenin Hills, 119991 Moscow, Russia
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    • Alexey B. Tarasov*
      Alexey B. Tarasov
      Laboratory of New Materials for Solar Energetics, Department of Materials Science  and  Department of Chemistry, Lomonosov Moscow State University, 1 Lenin Hills, 119991 Moscow, Russia
      *E-mail: [email protected]
      More by Alexey B. Tarasov
      Orcidhttp://orcid.org/0000-0003-4277-1711
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2019, 123, 42, 26036–26040
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    https://doi.org/10.1021/acs.jpcc.9b08995
    Published September 27, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    We report here a novel approach on computational investigation of the CH3NH3Pb(I1–xBrx)3 solid solutions using the classical interatomic potential method in disorder supercells. The developed interatomic potential set is used to calculate Gibbs free energy and geometrical parameters for orthorhombic, tetragonal and cubic modifications of perovskites with various I/Br ratio at different temperatures. The obtained results are in a good agreement with experimental data and predict a tetragonal to cubic phase transition at Br content of ∼0.2 and experimentally observed deviation from the Vegard’s law for the CH3NH3Pb(I1–xBrx)3 disordered solid solution. In addition, we calculated thermal dependency of Gibbs free energy and therefore provided a thermodynamic rationale for a large miscibility gap in orthorhombic and tetragonal modifications of CH3NH3Pb(I1–xBrx)3 at low temperatures. This, in turn, provides thermodynamic driving force for phase segregation of the mixed-halide perovskites, which was proved experimentally.

    Copyright © 2019 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.9b08995.

    • Computational methods (potential fitting, study of configurational space, and details of thermodynamic calculations) and description of experiments with single crystals (X-ray diffraction patterns and refined values of lattice parameters) (PDF)

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    Cited By

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    This article is cited by 15 publications.

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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2019, 123, 42, 26036–26040
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.9b08995
    Published September 27, 2019
    Copyright © 2019 American Chemical Society
    Request reuse permissions

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