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Structural descriptors for detecting order-disorder phase transitions in two-dimensional hybrid lead halide perovskites

Ekaterina Igorevna Marchenko 1, 2
Ekaterina Igorevna Marchenko
, 
Nikolay Andreevich Belich 1
Nikolay Andreevich Belich
,  , 
Alexander S Sudakov 1
Alexander S Sudakov
,  , 
Eugene Alekseevich Goodilin 1, 3
Eugene Alekseevich Goodilin
, 
Aleksei Borisovich Tarasov 1, 3
Aleksei Borisovich Tarasov
10.71267/mencom.7823
Published 2025-10-21
Communication , Volume 35, Issue 6, 692-695
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Marchenko E. I. et al. Structural descriptors for detecting order-disorder phase transitions in two-dimensional hybrid lead halide perovskites // Mendeleev Communications. 2025. Vol. 35. No. 6. pp. 692-695.
GOST all authors (up to 50) Copy
Marchenko E. I., Belich N. A., Udalova N. N., Sudakov A. S., Eremin N. N., Goodilin E. A., Tarasov A. B. Structural descriptors for detecting order-disorder phase transitions in two-dimensional hybrid lead halide perovskites // Mendeleev Communications. 2025. Vol. 35. No. 6. pp. 692-695.
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TY - JOUR
DO - 10.71267/mencom.7823
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7823
TI - Structural descriptors for detecting order-disorder phase transitions in two-dimensional hybrid lead halide perovskites
T2 - Mendeleev Communications
AU - Marchenko, Ekaterina Igorevna
AU - Belich, Nikolay Andreevich
AU - Udalova, Natalia Nikolaevna
AU - Sudakov, Alexander S
AU - Eremin, Nikolai Nikolaevich
AU - Goodilin, Eugene Alekseevich
AU - Tarasov, Aleksei Borisovich
PY - 2025
DA - 2025/10/21
PB - Mendeleev Communications
SP - 692-695
IS - 6
VL - 35
ER -
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@article{2025_Marchenko,
author = {Ekaterina Igorevna Marchenko and Nikolay Andreevich Belich and Natalia Nikolaevna Udalova and Alexander S Sudakov and Nikolai Nikolaevich Eremin and Eugene Alekseevich Goodilin and Aleksei Borisovich Tarasov},
title = {Structural descriptors for detecting order-disorder phase transitions in two-dimensional hybrid lead halide perovskites},
journal = {Mendeleev Communications},
year = {2025},
volume = {35},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7823},
number = {6},
pages = {692--695},
doi = {10.71267/mencom.7823}
}
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Marchenko, Ekaterina Igorevna, et al. “Structural descriptors for detecting order-disorder phase transitions in two-dimensional hybrid lead halide perovskites.” Mendeleev Communications, vol. 35, no. 6, Oct. 2025, pp. 692-695. https://mendcomm.colab.ws/publications/10.71267/mencom.7823.

Keywords

band gap.
hybrid perovskites
order–disorder phase transitions
polymorphs
symmetry reduction
two-dimensional structures

Abstract

Correlation analysis of geometric crystal chemical descriptors of the crystal structures of two-dimensional (2D) hybrid lead halide perovskite polymorphs revealed a strong correlation of the order-disorder phase transitions in these compounds with three geometric parameters, namely, the effective volume of the organic cation, the relative distance from the center of mass (RDCM) for the organic spacer cation in the cuboctahedral void of the layer of corner-shared octahedra and the equatorial M-X bond length. The calculated values of the band gaps for the order-disorder phase transitions in the investigated compounds vary up to 0.26 eV. These results will be useful in developing new design principles for tuning the physical properties via structural phase transitions in 2D hybrid lead halide perovskites.

Funders

Russian Science Foundation
23-73-01212