Standard

Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry. / Gavryushkin, Pavel; Sagatov, Nursultan; Sukhanova, Ekaterina et al.

In: Journal of Applied Crystallography, Vol. 55, No. 5, 2022, p. 1324-1335.

Research output: Contribution to journalArticlepeer-review

Harvard

Gavryushkin, P, Sagatov, N, Sukhanova, E, Medrish, I & Popov, Z 2022, 'Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry', Journal of Applied Crystallography, vol. 55, no. 5, pp. 1324-1335. https://doi.org/10.1107/s1600576722008202

APA

Vancouver

Gavryushkin P, Sagatov N, Sukhanova E, Medrish I, Popov Z. Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry. Journal of Applied Crystallography. 2022;55(5):1324-1335. doi: 10.1107/s1600576722008202

Author

Gavryushkin, Pavel ; Sagatov, Nursultan ; Sukhanova, Ekaterina et al. / Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry. In: Journal of Applied Crystallography. 2022 ; Vol. 55, No. 5. pp. 1324-1335.

BibTeX

@article{c1559cb542454aa3a933906fe937cc56,
title = "Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry",
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.",
author = "Pavel Gavryushkin and Nursultan Sagatov and Ekaterina Sukhanova and Inna Medrish and Zakhar Popov",
note = "Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry / P. Gavryushkin, N. Sagatov, E. Sukhanova [et al.] // Journal of Applied Crystallography. – 2022. – Vol. 55, No. 5. – P. 1324-1335. – DOI 10.1107/s1600576722008202.",
year = "2022",
doi = "10.1107/s1600576722008202",
language = "English",
volume = "55",
pages = "1324--1335",
journal = "Journal of Applied Crystallography",
issn = "0021-8898",
publisher = "International Union of Crystallography",
number = "5",

}

RIS

TY - JOUR

T1 - Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry

AU - Gavryushkin, Pavel

AU - Sagatov, Nursultan

AU - Sukhanova, Ekaterina

AU - Medrish, Inna

AU - Popov, Zakhar

N1 - Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry / P. Gavryushkin, N. Sagatov, E. Sukhanova [et al.] // Journal of Applied Crystallography. – 2022. – Vol. 55, No. 5. – P. 1324-1335. – DOI 10.1107/s1600576722008202.

PY - 2022

Y1 - 2022

N2 - 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.

AB - 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.

UR - https://www.mendeley.com/catalogue/0eb876a0-f634-3295-a723-9c70cec1d144/

UR - https://www.elibrary.ru/item.asp?id=58729333

U2 - 10.1107/s1600576722008202

DO - 10.1107/s1600576722008202

M3 - Article

VL - 55

SP - 1324

EP - 1335

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

SN - 0021-8898

IS - 5

ER -

ID: 68320975