dc.contributor.authorGusakova, Julia
dc.contributor.authorGusakov, Vasilii
dc.contributor.authorTay, Beng Kang
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_US
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_US
dc.description.sponsorshipMOE (Min. of Education, S’pore)en_US
dc.format.extent6 p.en_US
dc.relation.ispartofseriesJournal of Applied Physicsen_US
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_US
dc.subjectMonolayer Alloyen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectDRNTU::Engineering::Electrical and electronic engineeringen_US
dc.titleDFT study of structural and electronic properties of MoS2(1-x)Se2x alloy (x = 0.25)en_US
dc.typeJournal Article
dc.contributor.researchCentre for Micro-/Nano-electronics (NOVITAS)en_US
dc.contributor.researchCNRS International NTU THALES Research Allianceen_US
dc.contributor.schoolSchool of Electrical and Electronic Engineeringen_US
dc.description.versionPublished versionen_US

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