Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/7624
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dc.contributor.authorYağmurcukardeş, Mehmet-
dc.contributor.authorPeeters, François M.-
dc.contributor.authorŞahin, Hasan-
dc.date.accessioned2020-01-23T13:55:20Z-
dc.date.available2020-01-23T13:55:20Z-
dc.date.issued2018-08en_US
dc.identifier.citationYağmurcukardeş, M., Peeters, F. M., and Şahin, H. (2018). Electronic and vibrational properties of PbI2: From bulk to monolayer. Physical Review B, 98(8). doi:10.1103/PhysRevB.98.085431en_US
dc.identifier.issn2469-9950-
dc.identifier.issn2469-9969-
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.98.085431-
dc.identifier.urihttps://hdl.handle.net/11147/7624-
dc.description.abstractUsing first-principles calculations, we study the dependence of the electronic and vibrational properties of multilayered PbI2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum. Electronic-band structure calculations reveal that the direct or indirect semiconducting behavior of PbI2 is strongly influenced by the number of layers. We find that at 3L thickness there is a direct-to-indirect band gap transition (from bulk-to-monolayer). It is shown that in the Raman spectrum two prominent peaks, A1g and Eg, exhibit phonon hardening with an increasing number of layers due to the interlayer van der Waals interaction. Moreover, the Raman activity of the A1g mode significantly increases with an increasing number of layers due to the enhanced out-of-plane dielectric constant in the few-layer case. We further characterize rigid-layer vibrations of low-frequency interlayer shear (C) and breathing (LB) modes in few-layer PbI2. A reduced monoatomic (linear) chain model (LCM) provides a fairly accurate picture of the number of layers dependence of the low-frequency modes and it is shown also to be a powerful tool to study the interlayer coupling strength in layered PbI2.en_US
dc.description.sponsorshipTUBITAK (117F095); FLAG-ERA project TRANS-2D-TMDen_US
dc.language.isoenen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.ispartofPhysical Review Ben_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectMonolayersen_US
dc.subjectPhononsen_US
dc.subjectLead iodideen_US
dc.subjectLinear chain modelen_US
dc.titleElectronic and vibrational properties of PbI2: From bulk to monolayeren_US
dc.typeArticleen_US
dc.authorid0000-0002-6189-6707en_US
dc.institutionauthorŞahin, Hasan-
dc.departmentIzmir Institute of Technology. Photonicsen_US
dc.identifier.volume98en_US
dc.identifier.issue8en_US
dc.identifier.wosWOS:000442667200008en_US
dc.identifier.scopus2-s2.0-85052812399en_US
dc.relation.tubitakinfo:eu-repo/grantAgreement/TUBITAK/MFAG/117F095-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1103/PhysRevB.98.085431-
dc.relation.doi10.1103/PhysRevB.98.085431en_US
dc.coverage.doi10.1103/PhysRevB.98.085431en_US
local.message.claim2022-06-09T15:02:42.257+0300|||rp00609|||submit_approve|||dc_contributor_author|||None*
dc.identifier.scopusqualityQ1-
item.fulltextWith Fulltext-
item.openairetypeArticle-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.grantfulltextopen-
crisitem.author.dept04.04. Department of Photonics-
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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