Structural and electronic properties of monolayer group III monochalcogenides

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buir.contributor.authorDurgun, Engin
dc.citation.epage115409-8en_US
dc.citation.issueNumber11en_US
dc.citation.spage115409-1en_US
dc.citation.volumeNumber95en_US
dc.contributor.authorDemirci, S.en_US
dc.contributor.authorAvazll, N.en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorCahangirov, S.en_US
dc.date.accessioned2018-04-12T11:03:50Z
dc.date.available2018-04-12T11:03:50Z
dc.date.issued2017-03en_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractWe investigate the structural, mechanical, and electronic properties of the two-dimensional hexagonal structure of group III-VI binary monolayers, MX (M=B, Al, Ga, In and X=O, S, Se, Te) using first-principles calculations based on the density functional theory. The structural optimization calculations and phonon spectrum analysis indicate that all of the 16 possible binary compounds are thermally stable. In-plane stiffness values cover a range depending on the element types and can be as high as that of graphene, while the calculated bending rigidity is found to be an order of magnitude higher than that of graphene. The obtained electronic band structures show that MX monolayers are indirect band-gap semiconductors. The calculated band gaps span a wide optical spectrum from deep ultraviolet to near infrared. The electronic structure of oxides (MO) is different from the rest because of the high electronegativity of oxygen atoms. The dispersions of the electronic band edges and the nature of bonding between atoms can also be correlated with electronegativities of constituent elements. The unique characteristics of group III-VI binary monolayers can be suitable for high-performance device applications in nanoelectronics and optics.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T11:03:50Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2017en
dc.identifier.doi10.1103/PhysRevB.95.115409en_US
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/37138
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevB.95.115409en_US
dc.source.titlePhysical Review Ben_US
dc.titleStructural and electronic properties of monolayer group III monochalcogenidesen_US
dc.typeArticleen_US

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Department of Physics
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