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Please use this identifier to cite or link to this item: https://epub.vgu.edu.vn/handle/dlibvgu/110
DC FieldValueLanguage
dc.contributor.authorHoat Do Minhen_US
dc.contributor.authorMosayeb Naserien_US
dc.contributor.authorTong Duy Hienen_US
dc.date.accessioned2020-03-12T16:55:22Z-
dc.date.available2020-03-12T16:55:22Z-
dc.date.issued2019-
dc.identifier.urihttp://epub.vgu.edu.vn/handle/dlibvgu/110-
dc.description.abstractWe investigate the chemical functionalization effect on the structural and electronic properties of SnC monolayer using first-principles calculations. Specifically, the chlorinated-, fluorinated- and Janusfunctionalized monolayers are considered. Based on our calculations, the pristine SnC monolayer is dynamically stable with a planar structure. Its electronic band gap calculated with the HSE06 hybrid functional is 2.371 eV. The inclusion of halogen atoms(F and Cl) destroys the planarity and transforms the hybridization from sp2 to sp3. The half-halogenation induces the metallization of the SnC monolayer, while the indirect-to-direct band gap transition can be reached by means of the fullhalogenation and Janus-functionalization. Results show that the pristine SnC monolayer electronic structure can be effectively modulated by the chemical functionalization. Therefore, we hope that results presented herein can be of good reference for the SnC monolayer practical applications as well as other 2D materials.en_US
dc.language.isoenen_US
dc.publisherIOPScienceen_US
dc.relation.ispartofseriesMaterials research express;Accepted-
dc.subjectFirst-principles studyen_US
dc.subjectSnC monolayeren_US
dc.subjectChemical functionalizationen_US
dc.subjectStructural propertiesen_US
dc.subjectElectronic structureen_US
dc.titleStructural and electronic properties of chemically functionalized SnC monolayer: A first principles studyen_US
dc.typeArticleen_US
dc.identifier.doi10.1088/2053-1591/ab5d71-
dc.relation.journaltypeSCIE(Q2)en_US
item.languageiso639-1other-
item.grantfulltextopen-
item.fulltextWith Fulltext-
crisitem.author.orcid0000-0001-5632-6307-
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