Electronic structure of boron-nitride sheets doped with carbon from advanced first-principles calculations

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Berseneva, N.
dc.contributor.author Gulans, A.
dc.contributor.author Krasheninnikov, A.V.
dc.contributor.author Nieminen, R.M.
dc.date.accessioned 2018-05-22T14:33:52Z
dc.date.available 2018-05-22T14:33:52Z
dc.date.issued 2013
dc.identifier.citation Berseneva , N , Gulans , A , Krasheninnikov , A V & Nieminen , R M 2013 , ' Electronic structure of boron-nitride sheets doped with carbon from advanced first-principles calculations ' PHYSICAL REVIEW B , vol 87 , no. 3 , 035404 , pp. 1-9 . DOI: 10.1103/PhysRevB.87.035404 en
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 3b4493ff-21d9-4007-9723-50a99e1acdbe
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/electronic-structure-of-boronnitride-sheets-doped-with-carbon-from-advanced-firstprinciples-calculations(3b4493ff-21d9-4007-9723-50a99e1acdbe).html
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/14624809/PhysRevB.87.035404.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/30860
dc.description.abstract Using density functional theory with local and non-local exchange and correlation (XC) functionals, as well as the Green's function quasiparticle (GW) approach, we study the electronic structure of hexagonal boron nitride (h-BN) sheets, both pristine and doped with carbon. We show that the fundamental band gap in two-dimensional h-BN is different from the gap in the bulk material, and that in the GW calculations the gap depends on the interlayer distance (separation between the images of the BN layers within the periodic supercell approach) due to the non-local nature of the GW approximation, so that the results must be extrapolated to infinitely large separations between the images. We further demonstrate by the example of carbon substitutional impurities that the local and hybrid XC functionals give a qualitatively correct picture of the impurity states in the gap. Finally, we address the effects of many important parameters, such as the choice of chemical potential, and atom displacement cross sections forthe substitutional process during electron-beam-mediated doping of h-BN sheets with carbon atoms. Our results shed light on the electronic structure of pristine and doped h-BN and should further help to optimize the postsynthesis doping of boron nitride nanostructures stimulated by electron irradiation. en
dc.format.extent 1-9
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 87, issue 3 en
dc.rights openAccess en
dc.subject.other 114 Physical sciences en
dc.subject.other 221 Nanotechnology en
dc.subject.other 214 Mechanical engineering en
dc.subject.other 218 Environmental engineering en
dc.title Electronic structure of boron-nitride sheets doped with carbon from advanced first-principles calculations en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics en
dc.subject.keyword BN, graphene
dc.subject.keyword BN
dc.subject.keyword graphene
dc.subject.keyword 114 Physical sciences
dc.subject.keyword 221 Nanotechnology
dc.subject.keyword 214 Mechanical engineering
dc.subject.keyword 218 Environmental engineering
dc.identifier.urn URN:NBN:fi:aalto-201805222300
dc.identifier.doi 10.1103/PhysRevB.87.035404
dc.type.version publishedVersion

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