This article is cited 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. Sukhanova^a, A. G. Kvashnin^ba, M. A. Agamalyan^c, A. A. Zakharyan^c, Z. I. Popov<sup>a

a</sup> 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

DOI: 10.31857/S1234567822050093

 English version: Journal of Experimental and Theoretical Physics Letters, 2022, 115:5, 292–296