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
Publication type: Journal Article
Publication date: 2019-09-27
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
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 experi...
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Marchenko E. I. et al. 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 // Journal of Physical Chemistry C. 2019. Vol. 123. No. 42. pp. 26036-26040.
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Marchenko E. I., Fateev S., Petrov A. A., Goodilin E., Eremin N. N., Tarasov A. 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 // Journal of Physical Chemistry C. 2019. Vol. 123. No. 42. pp. 26036-26040.
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TY - JOUR
DO - 10.1021/acs.jpcc.9b08995
UR - https://doi.org/10.1021/acs.jpcc.9b08995
TI - 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
T2 - Journal of Physical Chemistry C
AU - Marchenko, Ekaterina I
AU - Fateev, Sergey
AU - Petrov, Andrey A.
AU - Goodilin, Eugene
AU - Eremin, Nikolay N.
AU - Tarasov, Alexey
PY - 2019
DA - 2019/09/27
PB - American Chemical Society (ACS)
SP - 26036-26040
IS - 42
VL - 123
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2019_Marchenko,
author = {Ekaterina I Marchenko and Sergey Fateev and Andrey A. Petrov and Eugene Goodilin and Nikolay N. Eremin and Alexey Tarasov},
title = {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},
journal = {Journal of Physical Chemistry C},
year = {2019},
volume = {123},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021/acs.jpcc.9b08995},
number = {42},
pages = {26036--26040},
doi = {10.1021/acs.jpcc.9b08995}
}
Cite this
MLA
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Marchenko, Ekaterina I., et al. “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.” Journal of Physical Chemistry C, vol. 123, no. 42, Sep. 2019, pp. 26036-26040. https://doi.org/10.1021/acs.jpcc.9b08995.