Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/10198
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dc.contributor.authorKahraman, Zeynep-
dc.contributor.authorBaşkurt, Mehmet-
dc.contributor.authorYağmurcukardeş, Nesli-
dc.contributor.authorChaves, A.-
dc.contributor.authorŞahin, Hasan-
dc.date.accessioned2021-01-24T18:32:54Z-
dc.date.available2021-01-24T18:32:54Z-
dc.date.issued2021-
dc.identifier.issn0169-4332-
dc.identifier.issn1873-5584-
dc.identifier.urihttps://doi.org/10.1016/j.apsusc.2020.148064-
dc.identifier.urihttps://hdl.handle.net/10198-
dc.description.abstractFirst-principles calculations are performed in order to investigate the formation of Janus structures of single-layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out-of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. © 2020 Elsevier B.V.en_US
dc.description.sponsorshipComputational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges support from Türkiye Bilimler Akademisi - Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.).en_US
dc.language.isoenen_US
dc.publisherElsevier Ltd.en_US
dc.relation.ispartofApplied Surface Scienceen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAsymmetric surface functionalizationen_US
dc.subjectDensity functional theoryen_US
dc.subjectJanus single-layersen_US
dc.subjectTaSe2en_US
dc.titleStable janus TaSe2 single-layers via surface functionalizationen_US
dc.typeArticleen_US
dc.institutionauthorKahraman, Zeynep-
dc.institutionauthorBaşkurt, Mehmet-
dc.institutionauthorŞahin, Hasan-
dc.departmentİzmir Institute of Technology. Photonicsen_US
dc.identifier.volume538en_US
dc.identifier.wosWOS:000595860900001en_US
dc.identifier.scopus2-s2.0-85092704569en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1016/j.apsusc.2020.148064-
dc.relation.doi10.1016/j.apsusc.2020.148064en_US
dc.coverage.doi10.1016/j.apsusc.2020.148064en_US
dc.identifier.wosqualityQ1-
dc.identifier.scopusqualityQ1-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.fulltextWith Fulltext-
item.openairetypeArticle-
crisitem.author.dept04.04. Department of Photonics-
Appears in Collections:Photonics / Fotonik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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