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VGU RESEARCH REPOSITORY


Please use this identifier to cite or link to this item: https://epub.vgu.edu.vn/handle/dlibvgu/120
DC FieldValueLanguage
dc.contributor.authorTuan V. Vuen_US
dc.contributor.authorTong Duy Hienen_US
dc.contributor.authorDuy Phu Tranen_US
dc.contributor.authorNguyen T. T. Binhen_US
dc.contributor.authorChuong V. Nguyenen_US
dc.contributor.authorHuynh V. Phucen_US
dc.contributor.authorHoat M. Doen_US
dc.contributor.authorNguyen N. Hieuen_US
dc.date.accessioned2020-03-12T16:55:32Z-
dc.date.available2020-03-12T16:55:32Z-
dc.date.issued2019-
dc.identifier.urihttp://epub.vgu.edu.vn/handle/dlibvgu/120-
dc.description.abstractIn the present work, we investigate systematically the electronic and optical properties of Janus ZrSSe using first-principles calculations. Our calculations demonstrate that the Janus ZrSSe monolayer is an indirect semiconductor at equilibrium. The band gap of the Janus ZrSSe is 1.341 eV using the Heyd–Scuseria–Ernzerhof hybrid functional, larger than the band gap of ZrSe2 monolayer and smaller than that of ZrS2 monolayer. Based on the analysis of the band edge alignment, we confirm that the Janus ZrSSe monolayer possesses photocatalytic activities that can be used in water splitting applications. While strain engineering plays an important role in modulating the electronic properties and optical characteristics of the Janus ZrSSe monolayer, the influence of the external electric field on these properties is negligible. The biaxial strain, εb, has significantly changed the band of the Janus ZrSSe monolayer, and particularly, the semiconductor–metal phase transition which occurred at εb = 7%. The Janus ZrSSe monolayer can absorb light in both visible and ultraviolet regions. Also, the biaxial strain has shifted the first optical gap of the Janus ZrSSe monolayer. Our findings provide additional information for the prospect of applying the Janus ZrSSe monolayer in nanoelectronic devices, especially in water splitting technology.en_US
dc.language.isoenen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.ispartofseriesRSC Advances;Issue 70 (in progress)-
dc.subjectElectronicen_US
dc.subjectOptical propertiesen_US
dc.subjectJanus ZrSSeen_US
dc.subjectDensity functional theoryen_US
dc.titleElectronic and optical properties of Janus ZrSSe by density functional theoryen_US
dc.typeArticleen_US
dc.identifier.doi10.1039/C9RA08605F-
dc.relation.journaltypeSCIE Q1en_US
item.languageiso639-1other-
item.grantfulltextopen-
item.fulltextWith Fulltext-
crisitem.author.orcid0000-0001-5632-6307-
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