Silicon-based counterpart of alpha-graphyne

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dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorAkturk, E.
dc.contributor.authorGokoglu, G.
dc.date.accessioned2024-09-29T16:00:32Z
dc.date.available2024-09-29T16:00:32Z
dc.date.issued2014
dc.departmentKarabük Üniversitesien_US
dc.description.abstractWe present the first principles density functional calculations of electronic structure and energetics of silicon-based counterpart of alpha-graphyne, labeled as alpha-silicyne. Both LDA and GGA functionals are applied for exchange-correlation potentials. We show that graphyne-like silicon in 2D buckled structure (equilibrium buckling delta z congruent to 0.73 and Delta z congruent to 1.45 A) has approximate to 2.33 eV and approximate to 1.96 eV lower energies than planar geometry for GGA and LDA functionals, respectively. The single and triple bond lengths of silicon are consistent with previously reported values. As a different case from graphyne, which is semimetallic, the electronic band structures of buckled a-silicyne do not show Dirac fermion indicating a metallic nature. The metallic character of the system is largely determined by p-electronic states of the triple bonded silicon atoms. (C) 2014 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipTUBITAK (The Scientific & Technological Research Council of Turkey)en_US
dc.description.sponsorshipThis research was supported in part by TUBITAK (The Scientific & Technological Research Council of Turkey) through TR-Grid e-Infrastructure Project, part of the calculations have been carried out at ULAKBIM computer center. Authors also thank H. Sahin for fruitful discussions.en_US
dc.identifier.doi10.1016/j.physleta.2014.03.006
dc.identifier.endpage1315en_US
dc.identifier.issn0375-9601
dc.identifier.issn1873-2429
dc.identifier.issue18-19en_US
dc.identifier.scopus2-s2.0-84903367116en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1313en_US
dc.identifier.urihttps://doi.org/10.1016/j.physleta.2014.03.006
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5213
dc.identifier.volume378en_US
dc.identifier.wosWOS:000335283300017en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofPhysics Letters Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectNanostructured materialen_US
dc.subjectSiliceneen_US
dc.subjectAtomic scale structureen_US
dc.subjectComputer simulationen_US
dc.titleSilicon-based counterpart of alpha-graphyneen_US
dc.typeArticleen_US

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