An ab initio study of vertical heterostructures formed by CdO and SnC monolayers

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buir.contributor.authorSeyedmohammadzadeh, Mahsa
buir.contributor.authorMobaraki, Arash
buir.contributor.authorTanatar, Bilal
buir.contributor.authorGülseren, Oğuz
buir.contributor.orcidSeyedmohammadzadeh, Mahsa|0000-0003-2960-1136
buir.contributor.orcidMobaraki, Arash|0000-0002-9584-7620
buir.contributor.orcidTanatar, Bilal|0000-0002-5246-0119
buir.contributor.orcidGülseren, Oğuz|0000-0002-7632-0954
dc.citation.epage112712-8en_US
dc.citation.spage112712-1
dc.citation.volumeNumber233
dc.contributor.authorSeyedmohammadzadeh, Mahsa
dc.contributor.authorMobaraki, Arash
dc.contributor.authorTanatar, B.
dc.contributor.authorGülseren, Oğuz
dc.date.accessioned2024-03-14T13:31:35Z
dc.date.available2024-03-14T13:31:35Z
dc.date.issued2024-01-30
dc.departmentDepartment of Physics
dc.departmentNanotechnology Research Center (NANOTAM)
dc.departmentDepartment of Electrical and Electronics Engineering
dc.description.abstractAssembling two dimensional (2D) materials in vertical heterostructures is one of the main techniques for tuning electronic and optical properties. In most cases, known as van der Waals heterostructures (vdWHs), the interlayer distances are larger than typical covalent bond lengths resulting in weak interlayer interactions. It has been shown that reducing the distance between the layers can significantly alter the properties of separated layers, which is not so noticeable in vdWHs and thus creates a new platform for controlling the physical properties of 2D materials. Motivated by enhanced properties of 2D vertical heterostructures, employing ab-initio calculations based on density functional theory we examined CdO/SnC systems in four different configurations. Our results reveal that in spite of thermodynamic and mechanical stabilities of all considered structures, according to the calculated phonon frequencies, only the structure formed by placing the Sn atom on the O atom and the C atom on the Cd atom is dynamically stable at zero temperature. This structure has an interlayer distance of 2.52 Å which is smaller than the interlayer distance in typical vdWHs. We investigated the electronic and optical properties of this dynamically stable structure utilizing GW approximation and solving Bethe–Salpeter equation. Unlike the monolayer CdO which possesses a single optical absorption peak close to the red light energy, the considered CdO/SnC structure has an optical band gap of 1.14 eV, and it can absorb 13% of incident light in the blue light region.
dc.identifier.doi10.1016/j.commatsci.2023.112712
dc.identifier.eissn1879-0801
dc.identifier.issn0927-0256
dc.identifier.urihttps://hdl.handle.net/11693/114760
dc.language.isoen
dc.publisherElsevier
dc.relation.isversionofhttps://dx.doi.org/10.1016/j.commatsci.2023.112712
dc.rightsCC BY-NC-ND 4.0 DEED (Attribution-NonCommercial-NoDerivs 4.0 International)
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.source.titleComputational Materials Science
dc.subject2D materials
dc.subjectHetero-bilayers
dc.subjectFirst-principles calculations
dc.subjectPhonons
dc.subjectElectronic structure
dc.subjectExcitons
dc.titleAn ab initio study of vertical heterostructures formed by CdO and SnC monolayers
dc.typeArticle

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