Oxygen adsorption on honeycomb BC2N monolayers

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dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorGokoglu, Gokhan
dc.contributor.authorAkturk, Ethem
dc.date.accessioned2024-09-29T15:57:54Z
dc.date.available2024-09-29T15:57:54Z
dc.date.issued2013
dc.departmentKarabük Üniversitesien_US
dc.description.abstractWe present the electronic structure and energetics of atomic oxygen adsorption on graphene-like BC2N honeycomb monolayers in view of density functional calculations using GGA scheme. After the geometry optimization of bare BC2N monolayer, we consider eight initial configuration for binding of atomic oxygen. As initial configurations, atomic oxygen is located approximate to 1 angstrom above the following sites; mid of the B-N, B-C, C-C, N-C bonds, B, N, C atoms, and hollow of the hexagonal cell. Among the bare structures, type-Ills determined as the most stable structure energetically. This can be conceived by visualization of electronic environments of each atom, since type-II geometry optimizes the number of C-C and B-N bonds. When the oxygenated structure is concerned, atomic oxygen is located at the bridge site of B-C bond of type-II geometry yielding most favorable structure energetically. The adsorption energies and reaction paths of oxygen are also investigated. The results show that the oxygenation of type-I structure induces a semiconducting band gap, while semiconducting nature of type-II and type-III is preserved under oxygen adsorption. (C) 2013 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.en_US
dc.identifier.doi10.1016/j.matlet.2013.05.023
dc.identifier.endpage170en_US
dc.identifier.issn0167-577X
dc.identifier.issn1873-4979
dc.identifier.scopus2-s2.0-84878276202en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage168en_US
dc.identifier.urihttps://doi.org/10.1016/j.matlet.2013.05.023
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5089
dc.identifier.volume106en_US
dc.identifier.wosWOS:000322682500045en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofMaterials Lettersen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectElectronic structure calculationsen_US
dc.subjectLow dimensional structuresen_US
dc.subjectAtomic adsorptionen_US
dc.titleOxygen adsorption on honeycomb BC2N monolayersen_US
dc.typeArticleen_US

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