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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2022, Volume 115, Issue 5, Pages 322–327
DOI: https://doi.org/10.31857/S1234567822050093 (Mi jetpl6625) 		 
This article is cited in 3 scientific papers (total in 3 papers)

CONDENSED MATTER

Map of two-dimensional tungsten chalcogenide compounds (W-S, W-Se, W-Te) based on USPEX evolutionary search

E. V. Sukhanovaa, A. G. Kvashninba, M. A. Agamalyanc, A. A. Zakharyanc, Z. I. Popova

a Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119334 Russia
b Skolkovo Institute of Science and Technology, Moscow, 121205 Russia
c Yerevan State University, Yerevan, 0025 Armenia
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DOI: https://doi.org/10.31857/S1234567822050093
Abstract: New two-dimensional nanostructures of W–X composition (X = S, Se, Te) are predicted using the evolutionary algorithm implemented in the USPEX software package. Based on the results, two new thermodynamically and dynamically stable two-dimensional W$_3$S$_5$ and W$_5$Te$_2$ structures are proposed. The density functional theory study of the electronic and optical properties of these monolayers is carried out. It is demonstrated that the predicted W$_3$S$_5$ and W$_5$Te$_2$ structures show semiconducting properties with band gaps of 0.62 and 0.40 eV, respectively, and the calculated extinction spectrum indicates a broad absorption band in the visible spectral range, making these materials promising for applications in photovoltaics and solar energy.
Funding agency Grant number
Russian Foundation for Basic Research 20-53-05009 (20RF-185)
This work was supported jointly by the Russian Foundation for Basic Research and the Committee on Science, Ministry of Education, Science, Sports, and Culture of Armenia (project no. 20-53-05009 (20RF-185)).
Received: 10.02.2022
Revised: 10.02.2022
Accepted: 11.02.2022
English version:
Journal of Experimental and Theoretical Physics Letters, 2022, Volume 115, Issue 5, Pages 292–296
DOI: https://doi.org/10.1134/S0021364022100162
Document Type: Article
Language: Russian
Citation: E. V. Sukhanova, A. G. Kvashnin, M. A. Agamalyan, A. A. Zakharyan, Z. I. Popov, “Map of two-dimensional tungsten chalcogenide compounds (W-S, W-Se, W-Te) based on USPEX evolutionary search”, Pis'ma v Zh. Èksper. Teoret. Fiz., 115:5 (2022), 322–327; JETP Letters, 115:5 (2022), 292–296
Citation in format AMSBIB
\Bibitem{SukKvaAga22}
\by E.~V.~Sukhanova, A.~G.~Kvashnin, M.~A.~Agamalyan, A.~A.~Zakharyan, Z.~I.~Popov
\paper Map of two-dimensional tungsten chalcogenide compounds (W-S, W-Se, W-Te) based on USPEX evolutionary search
\jour Pis'ma v Zh. \`Eksper. Teoret. Fiz.
\yr 2022
\vol 115
\issue 5
\pages 322--327
\mathnet{http://mi.mathnet.ru/jetpl6625}
\crossref{https://doi.org/10.31857/S1234567822050093}
\transl
\jour JETP Letters
\yr 2022
\vol 115
\issue 5
\pages 292--296
\crossref{https://doi.org/10.1134/S0021364022100162}
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