Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/8827
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dc.contributor.authorBaşkurt, Mehmet-
dc.contributor.authorYağmurcukardeş, Mehmet-
dc.contributor.authorPeeters, François M.-
dc.contributor.authorŞahin, Hasan-
dc.date.accessioned2020-07-18T08:34:02Z-
dc.date.available2020-07-18T08:34:02Z-
dc.date.issued2020-
dc.identifier.issn0021-9606-
dc.identifier.issn1089-7690-
dc.identifier.urihttps://doi.org/10.1063/5.0006011-
dc.identifier.urihttps://hdl.handle.net/11147/8827-
dc.description.abstractBy means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators.en_US
dc.language.isoenen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleStable single-layers of calcium halides (CaX2, X = F, Cl, Br, I)en_US
dc.typeArticleen_US
dc.institutionauthorBaşkurt, Mehmet-
dc.institutionauthorŞahin, Hasan-
dc.departmentİzmir Institute of Technology. Photonicsen_US
dc.identifier.volume152en_US
dc.identifier.issue16en_US
dc.identifier.wosWOS:000531819100001en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1063/5.0006011-
dc.identifier.pmid32357789en_US
dc.relation.doi10.1063/5.0006011en_US
dc.coverage.doi10.1063/5.0006011en_US
local.message.claim2022-06-09T15:14:14.169+0300|||rp00609|||submit_approve|||dc_contributor_author|||None*
dc.identifier.wosqualityQ1-
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
item.languageiso639-1en-
item.cerifentitytypePublications-
item.grantfulltextopen-
crisitem.author.dept04.04. Department of Photonics-
crisitem.author.dept04.04. Department of Photonics-
Appears in Collections:Photonics / Fotonik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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