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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/111
DC FieldValueLanguage
dc.contributor.authorTuan V.Vuen_US
dc.contributor.authorA.A.Lavrentyeven_US
dc.contributor.authorB.V.Gabrelianen_US
dc.contributor.authorTong Duy Hienen_US
dc.contributor.authorV.A.Tkachen_US
dc.contributor.authorO.V.Parasyuken_US
dc.contributor.authorO.Y.Khyzhunen_US
dc.date.accessioned2020-03-12T16:55:24Z-
dc.date.available2020-03-12T16:55:24Z-
dc.date.issued2019-
dc.identifier.urihttp://epub.vgu.edu.vn/handle/dlibvgu/111-
dc.description.abstractExperimental and theoretical studies on the electronic-band structure and optical constants are made for the first time for quaternary copper mercury tin sulfide, Cu2HgSnS4. The present X-ray photoelectron spectroscopy studies reveal low hygroscopicity of Cu2HgSnS4 alloy surface and its sensitivity to 3 keV Ar+-ion irradiation that decreases substantially the content of mercury atoms in topmost analyzing layers. Performed within density functional theory (DFT) the present band-structure calculations show that the best coincidence with the experiment is derived when the computational procedure is made employing for exchange correlation potential modified Becke-Johnson functional and also including Hubbard parameter U and spin-orbit coupling. The present DFT calculations indicate that S 3p states are the main contributors to the broad region of the valence band of Cu2HgSnS4 (in the central and upper portions of the band), while in its lower part contributions of Hg 6s and Sn 5s states prevail and Hg 5d states dominate at its bottom. A conduction band bottom is formed due to contributions of unoccupied Sn 5s states with also substantial input of unoccupied S 3p and Hg 6s states too. The DFT calculations allow for concluding that the Cu2HgSnS4 compound is a direct bandgap semiconductor with valence band maximum and conduction band minimum positioned at Г point. The calculations indicate that Cu2HgSnS4 is a very prospective material for application in optoelectronic devices and absorber layers of thin films solar cells.en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofseriesOptical Materials;Vol. 96-
dc.subjectElectronic structureen_US
dc.subjectXPSen_US
dc.subjectSemiconductorsen_US
dc.subjectFirst-principles calculationsen_US
dc.subjectOptical materialsen_US
dc.subjectOptical propertiesen_US
dc.titleA theoretical and experimental study of the valence-band electronic structure and optical constants of quaternary copper mercury tin sulfide, Cu2HgSnS4, a potential material for optoelectronics and solar cellsen_US
dc.typeArticleen_US
dc.typeBooken_US
dc.typeBook chapteren_US
dc.identifier.doi10.1016/j.optmat.2019.109296-
dc.relation.journaltypeSCI Q1en_US
item.languageiso639-1other-
item.grantfulltextnone-
item.fulltextNo Fulltext-
crisitem.author.orcid0000-0001-5632-6307-
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