Map of Two-Dimensional Tungsten Chalcogenide Compounds (W–S, W–Se, W–Te) Based on USPEX Evolutionary Search

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 den...

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Bibliographic Details
Published in:JETP letters 2022-03, Vol.115 (5), p.292-296
Main Authors: Sukhanova, E. V., Kvashnin, A. G., Agamalyan, M. A., Zakaryan, H. A., Popov, Z. I.
Format: Article
Language:English
Subjects:
Absorption spectra
Atomic
Biological and Medical Physics
Biophysics
Condensed Matter
Density functional theory
Dimensional stability
Evolutionary algorithms
Molecular
Optical and Plasma Physics
Optical properties
Particle and Nuclear Physics
Photovoltaic cells
Physics
Physics and Astronomy
Quantum Information Technology
Solar energy
Solid State Physics
Spintronics
Tellurium
Tungsten compounds
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Summary: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.
ISSN:0021-3640
1090-6487
DOI:10.1134/S0021364022100162