Electronic structure of BSb defective monolayers and nanoribbons

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dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.authoridErsan, Fatih/0000-0003-0049-105X
dc.contributor.authorErsan, F.
dc.contributor.authorGokoglu, G.
dc.contributor.authorAkturk, E.
dc.date.accessioned2024-09-29T16:03:02Z
dc.date.available2024-09-29T16:03:02Z
dc.date.issued2014
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn this paper, we investigate two- and one-dimensional honeycomb structures of boron antimony (BSb) using a first-principles plane wave method within the density functional theory. BSb with a two-dimensional honeycomb structure is a semiconductor with a 0.336 eV band gap. The vacancy defects, such as B, Sb, B + Sb divacancy, and B + Sb antisite disorder affect the electronic and magnetic properties of the 2D BSb sheet. All the structures with vacancies have nonmagnetic metallic characters, while the system with antisite disorder has a semiconducting band structure. We also examine bare and hydrogen-passivated quasi-one-dimensional armchair BSb nanoribbons. The effects of ribbon width (n) on an armchair BSb nanoribbon and hydrogen passivation on both B and Sb edge atoms are considered. The band gaps of bare and H passivated A-Nr-BSb oscillate with increasing ribbon width; this property is important for quantum dots. For ribbon width n = 12, the bare A-Nr-BSb is a nonmagnetic semiconductor with a 0.280 eV indirect band gap, but it becomes a nonmagnetic metal when B edge atoms are passivated with hydrogen. When Sb atoms are passivated with hydrogen, a ferromagnetic half-metallic ground state is observed with 2.09 mu(B) magnetic moment. When both B and Sb edges are passivated with hydrogen, a direct gap semiconductor is obtained with 0.490 eV band gap with disappearance of the bands of edge atoms.en_US
dc.identifier.doi10.1088/0953-8984/26/32/325303
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.issue32en_US
dc.identifier.pmid25049113en_US
dc.identifier.scopus2-s2.0-84904789277en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1088/0953-8984/26/32/325303
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5856
dc.identifier.volume26en_US
dc.identifier.wosWOS:000340656800005en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofJournal of Physics-Condensed Matteren_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBSben_US
dc.subjectdensity functional theoryen_US
dc.subjectnanoribbonen_US
dc.titleElectronic structure of BSb defective monolayers and nanoribbonsen_US
dc.typeArticleen_US

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