Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/7748
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dc.contributor.authorBafekry, A.-
dc.contributor.authorKarbasizadeh, S.-
dc.contributor.authorStampfl, C.-
dc.contributor.authorFaraji, M.-
dc.contributor.authorHoat, D. M.-
dc.contributor.authorSarsari, I. Abdolhosseini-
dc.contributor.authorGhergherehchi, M.-
dc.date.accessioned2021-09-11T15:59:25Z-
dc.date.available2021-09-11T15:59:25Z-
dc.date.issued2021en_US
dc.identifier.issn1463-9076-
dc.identifier.issn1463-9084-
dc.identifier.urihttps://doi.org/10.1039/d1cp01368h-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/7748-
dc.description.abstractMotivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems.en_US
dc.description.sponsorshipNational Research Foundation of Korea (NRF) - Korean government (MSIT) [NRF-2015M2B2A4033123]en_US
dc.description.sponsorshipThis work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2015M2B2A4033123).en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject[No Keywords]en_US
dc.titleTwo-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers: a first-principles study on their tunable electronic properties via an electric field and mechanical strainen_US
dc.typeArticleen_US
dc.departmentFaculties, Faculty of Engineering, Department of Material Science and Nanotechnology Engineeringen_US
dc.departmentFakülteler, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümütr_TR
dc.identifier.volume23en_US
dc.identifier.issue28en_US
dc.identifier.startpage15216en_US
dc.identifier.endpage15223en_US
dc.identifier.wosWOS:000670553900001en_US
dc.identifier.scopus2-s2.0-85111343655en_US
dc.institutionauthorFaraji, Mehrdad-
dc.identifier.pmid34235514en_US
dc.identifier.doi10.1039/d1cp01368h-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ2-
item.cerifentitytypePublications-
item.grantfulltextnone-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextNo Fulltext-
item.languageiso639-1en-
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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