Semiconducting defect-free polymorph of borophene: peierls distortion in two dimensions

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buir.contributor.authorDurgun, Engin
dc.citation.epage241408-1en_US
dc.citation.spage241408-6en_US
dc.citation.volumeNumber98en_US
dc.contributor.authorİpek, S.en_US
dc.contributor.authorKılıç, M. E.en_US
dc.contributor.authorMoğulkoç, A.en_US
dc.contributor.authorCahangirov, S.en_US
dc.contributor.authorDurgun, Enginen_US
dc.date.accessioned2019-02-21T16:04:00Z
dc.date.available2019-02-21T16:04:00Z
dc.date.issued2018en_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractIn contrast to the well-defined lattices of various two-dimensional (2D) systems, the atomic structure of borophene is sensitive to growth conditions and type of the substrate which results in rich polymorphism. By employing ab initio methods, we reveal a thermodynamically stable borophene polymorph without vacancies which is a semiconductor unlike the other known boron sheets, in the form of an asymmetric centered-washboard structure. Our results indicate that asymmetric distortion is induced due to Peierls instability which transforms a symmetric metallic system into a semiconductor. We also show that applying uniaxial or biaxial strain gradually lowers the obtained band gap and the symmetric configuration is restored following the closure of the band gap. Furthermore, while the Poisson's ratio is calculated to be high and positive in the semiconducting regime, it switches to negative once the metallicity is retrieved. The realization of semiconducting borophene polymorphs without defects and tunability of its electronic and mechanical response can extend the usage of boron sheets in a variety of nanoelectronic applications.
dc.identifier.doi10.1103/PhysRevB.98.241408
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/50152
dc.language.isoEnglish
dc.publisherAmerican Physical Society
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevB.98.241408
dc.source.titlePhysical Review Ben_US
dc.titleSemiconducting defect-free polymorph of borophene: peierls distortion in two dimensionsen_US
dc.typeArticleen_US

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