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https://hdl.handle.net/11147/10198
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DC Field | Value | Language |
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dc.contributor.author | Kahraman, Zeynep | - |
dc.contributor.author | Başkurt, Mehmet | - |
dc.contributor.author | Yağmurcukardeş, Nesli | - |
dc.contributor.author | Chaves, A. | - |
dc.contributor.author | Şahin, Hasan | - |
dc.date.accessioned | 2021-01-24T18:32:54Z | - |
dc.date.available | 2021-01-24T18:32:54Z | - |
dc.date.issued | 2021 | - |
dc.identifier.issn | 0169-4332 | - |
dc.identifier.issn | 1873-5584 | - |
dc.identifier.uri | https://doi.org/10.1016/j.apsusc.2020.148064 | - |
dc.identifier.uri | https://hdl.handle.net/10198 | - |
dc.description.abstract | First-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.sponsorship | Computational 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.iso | en | en_US |
dc.publisher | Elsevier Ltd. | en_US |
dc.relation.ispartof | Applied Surface Science | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Asymmetric surface functionalization | en_US |
dc.subject | Density functional theory | en_US |
dc.subject | Janus single-layers | en_US |
dc.subject | TaSe2 | en_US |
dc.title | Stable janus TaSe2 single-layers via surface functionalization | en_US |
dc.type | Article | en_US |
dc.institutionauthor | Kahraman, Zeynep | - |
dc.institutionauthor | Başkurt, Mehmet | - |
dc.institutionauthor | Şahin, Hasan | - |
dc.department | İzmir Institute of Technology. Photonics | en_US |
dc.identifier.volume | 538 | en_US |
dc.identifier.wos | WOS:000595860900001 | en_US |
dc.identifier.scopus | 2-s2.0-85092704569 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.identifier.doi | 10.1016/j.apsusc.2020.148064 | - |
dc.relation.doi | 10.1016/j.apsusc.2020.148064 | en_US |
dc.coverage.doi | 10.1016/j.apsusc.2020.148064 | en_US |
dc.identifier.wosquality | Q1 | - |
dc.identifier.scopusquality | Q1 | - |
item.openairetype | Article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
crisitem.author.dept | 04.04. 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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1-s2.0-S016943322032821X-main.pdf | 2.97 MB | Adobe PDF | View/Open |
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