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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
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.
Received: 10.02.2022 Revised: 10.02.2022 Accepted: 11.02.2022
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
Linking options:
https://www.mathnet.ru/eng/jetpl6625 https://www.mathnet.ru/eng/jetpl/v115/i5/p322
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