Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/89103
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dc.contributor.authorGusakova, Juliaen
dc.contributor.authorGusakov, Vasiliien
dc.contributor.authorTay, Beng Kangen
dc.date.accessioned2019-02-13T02:31:27Zen
dc.date.accessioned2019-12-06T17:17:54Z-
dc.date.available2019-02-13T02:31:27Zen
dc.date.available2019-12-06T17:17:54Z-
dc.date.issued2018en
dc.identifier.citationGusakova, 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:10.1063/1.5011326en
dc.identifier.issn0021-8979en
dc.identifier.urihttps://hdl.handle.net/10356/89103-
dc.description.abstractFirst-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.en
dc.description.sponsorshipMOE (Min. of Education, S’pore)en
dc.format.extent6 p.en
dc.language.isoenen
dc.relation.ispartofseriesJournal of Applied Physicsen
dc.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).en
dc.subjectDensity Functional Theoryen
dc.subjectMonolayer Alloyen
dc.subjectDRNTU::Engineering::Electrical and electronic engineeringen
dc.titleDFT study of structural and electronic properties of MoS2(1-x)Se2x alloy (x = 0.25)en
dc.typeJournal Articleen
dc.contributor.schoolSchool of Electrical and Electronic Engineeringen
dc.contributor.researchCentre for Micro-/Nano-electronics (NOVITAS)en
dc.contributor.researchCNRS International NTU THALES Research Allianceen
dc.identifier.doi10.1063/1.5011326en
dc.description.versionPublished versionen
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