Journal of Applied Crystallography, volume 55, issue 5, pages 1324-1335
Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry
1
Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences
Publication type: Journal Article
Publication date: 2022-10-01
Journal:
Journal of Applied Crystallography
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6.1
ISSN: 00218898, 16005767
General Biochemistry, Genetics and Molecular Biology
Abstract
The recent synthesis of single-layer Janus-type transition metal dichalcogenides (TMDs) raises the question of the existence of other possible 2D structures with an asymmetric out-of-plane structural configuration. In the present work, a theoretical search for new Janus structures having SMoSe and SVSe compositions is performed. A detailed crystal-chemical analysis of the predicted structures is carried out, and it is shown that some of the dynamically stable structures are characterized by crystal-chemical features that are unique among TMDs, including quadruple Mo—Mo bonds and covalent S—S and Se—Se bonds. It is also shown that Mo-bearing TMDs have a tendency to form strong Mo—Mo bonds with chains or isolated dimers of molybdenum atoms, while in the case of vanadium-containing TMDs this feature is not characteristic. Two predicted crystal structures, called 1M-SVSe and 1A′-SMoSe, are especially promising for experimental synthesis and practical applications owing to their dynamical stability and rather low value of enthalpy compared with known structures. The enthalpy of 1M-SVSe is 0.22 eV per formula unit lower than that of 1T-SVSe, while the enthalpy of 1A′-SMoSe is 0.12 eV per formula unit lower than the enthalpy of 1T-SMoSe. The performed topological analysis showed that the predicted structures are unique and do not have analogues in the Inorganic Crystal Structure Database.
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Citations by publishers
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Multidisciplinary Digital Publishing Institute (MDPI)
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Gavryushkin P. N. et al. Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry // Journal of Applied Crystallography. 2022. Vol. 55. No. 5. pp. 1324-1335.
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Gavryushkin P. N., Sagatov N., Sukhanova E., Medrish I. V., Popov Z. Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry // Journal of Applied Crystallography. 2022. Vol. 55. No. 5. pp. 1324-1335.
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TY - JOUR
DO - 10.1107/s1600576722008202
UR - https://doi.org/10.1107%2Fs1600576722008202
TI - Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry
T2 - Journal of Applied Crystallography
AU - Gavryushkin, P. N.
AU - Sagatov, Nursultan
AU - Sukhanova, Ekaterina
AU - Medrish, Inna V.
AU - Popov, Zakhar
PY - 2022
DA - 2022/10/01 00:00:00
PB - International Union of Crystallography (IUCr)
SP - 1324-1335
IS - 5
VL - 55
SN - 0021-8898
SN - 1600-5767
ER -
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@article{2022_Gavryushkin,
author = {P. N. Gavryushkin and Nursultan Sagatov and Ekaterina Sukhanova and Inna V. Medrish and Zakhar Popov},
title = {Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry},
journal = {Journal of Applied Crystallography},
year = {2022},
volume = {55},
publisher = {International Union of Crystallography (IUCr)},
month = {oct},
url = {https://doi.org/10.1107%2Fs1600576722008202},
number = {5},
pages = {1324--1335},
doi = {10.1107/s1600576722008202}
}
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Gavryushkin, P. N., et al. “Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry.” Journal of Applied Crystallography, vol. 55, no. 5, Oct. 2022, pp. 1324-1335. https://doi.org/10.1107%2Fs1600576722008202.