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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/73
DC FieldValueLanguage
dc.contributor.authorTuan V.Vuen_US
dc.contributor.authorNguyen T.T. Anhen_US
dc.contributor.authorDuy P. Tranen_US
dc.contributor.authorD.M. Hoaten_US
dc.contributor.authorNguyen T.T.Binhen_US
dc.contributor.authorTong Duy Hienen_US
dc.contributor.authorBui D.Hoien_US
dc.contributor.authorChuong V.Nguyenen_US
dc.contributor.authorHuynh V. Phucen_US
dc.contributor.authorNguyen N. Hieuen_US
dc.date.accessioned2020-03-12T16:54:26Z-
dc.date.available2020-03-12T16:54:26Z-
dc.date.issued2020-
dc.identifier.urihttp://epub.vgu.edu.vn/handle/dlibvgu/73-
dc.description.abstractIn this work, we systematically investigate the electronic and optical properties of surface-functionalized GeC monolayer with F and Cl using density functional theory. Our calculations indicate that the surface functionalization of the GeC with F and C atoms leads to the disruption of the planar structure of the GeC monolayer and the surface-functionalized GeC monolayer has a low-bucking structure. At equilibrium, all four configurations of surface-functionalized GeC monolayer with F and Cl, i.e., F–GeC–F, F–GeC–Cl, Cl–GeC–F, and Cl–GeC–Cl, are direct semiconductors. Their band gaps vary from 2.839 eV to 3.175 eV which are calculated using Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Compared to the other configurations, the formation energy of F–GeC–F is the smallest, , which implies that this configuration is the most likely to occur. We also used the Mulliken population analysis to estimate the internal charge distribution and transferred charge in the systems. The functionalization of the surface leads to the shifting the first optical gap of the material. The fully chlorination of GeC causes its absorption coefficient to increase significantly, up to cm−1 at the incident light energy of 13.173 eV. Besides, surface-functionalized GeC monolayer with F and Cl strongly absorbs light in the near ultraviolet region. Our calculation results provide detailed information on how to change the electronic and optical properties of monolayer GeC by surface functionalization, which has promising applications in opto-electronic devices.en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofSuperlattices and Microstructuresen_US
dc.relation.ispartofseriesVol. 137;-
dc.subjectMonolayer GeCen_US
dc.subjectSurface functionalizationen_US
dc.subjectOptical propertiesen_US
dc.subjectMilliken populationen_US
dc.titleSurface functionalization of GeC monolayer with F and Cl: Electronic and optical propertiesen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.spmi.2019.106359-
dc.relation.journaltypeSCI (Q2)en_US
item.grantfulltextnone-
item.fulltextNo Fulltext-
item.languageiso639-1other-
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