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Title: DFT study of structural and electronic properties of MoS2(1-x)Se2x alloy (x = 0.25)
Authors: Gusakova, Julia
Gusakov, Vasilii
Tay, Beng Kang
Keywords: Density Functional Theory
Monolayer Alloy
DRNTU::Engineering::Electrical and electronic engineering
Issue Date: 2018
Source: Gusakova, J., Gusakov, V., & Tay, B. K. (2018). DFT study of structural and electronic properties of MoS2(1-x)Se2x alloy (x = 0.25). Journal of Applied Physics, 123(16), 161594-. doi:10.1063/1.5011326
Series/Report no.: Journal of Applied Physics
Abstract: First-principles calculations have been performed to study the structural features of the monolayer MoS2(1-x)Se2x (x = 0.25) alloy and its electronic properties. We studied the effects of the relative positions of Se atoms in a real monolayer alloy. It was demonstrated that the distribution of the Se atoms between the top and bottom chalcogen planes was most energetically favorable. For a more probable distribution of Se atoms, a MoS2(1-x)Se2x (x = 0.25) monolayer alloy is a direct semiconductor with a fundamental band gap equal to 2.35 eV (calculated with the GVJ-2e method). We also evaluated the optical band gap of the alloy at 77 K (1.86 eV) and at room temperature (1.80 eV), which was in good agreement with the experimentally measured band gap of 1.79 eV.
ISSN: 0021-8979
DOI: 10.1063/1.5011326
Rights: © 2018 The Author(s). All rights reserved. This paper was published by AIP Publishing in Journal of Applied Physics and is made available with permission of The Author(s).
Fulltext Permission: open
Fulltext Availability: With Fulltext
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