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Ab-initio transport fingerprints for resonant scattering in graphene

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Saloriutta, K.
dc.contributor.author Uppstu, A.
dc.contributor.author Harju, A.
dc.contributor.author Puska, M.J.
dc.date.accessioned 2017-10-15T20:40:03Z
dc.date.available 2017-10-15T20:40:03Z
dc.date.issued 2012-12-12
dc.identifier.citation Saloriutta , K , Uppstu , A , Harju , A & Puska , M J 2012 , ' Ab-initio transport fingerprints for resonant scattering in graphene ' , Physical Review B , vol. 86 , no. 23 , 235417 , pp. 1-7 . https://doi.org/10.1103/PhysRevB.86.235417 en
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 7bad5aed-11ff-487c-9267-280e49ad9461
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/7bad5aed-11ff-487c-9267-280e49ad9461
dc.identifier.other PURE LINK: http://link.aps.org/doi/10.1103/PhysRevB.86.235417
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/14725184/PhysRevB.86.235417.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/28227
dc.description.abstract We have recently shown that by using a scaling approach for randomly distributed topological defects in graphene, reliable estimates for transmission properties of macroscopic samples can be calculated based even on single-defect calculations [A. Uppstu et al., Phys. Rev. B 85, 041401 (2012)]. We now extend this approach of energy-dependent scattering cross sections to the case of adsorbates on graphene by studying hydrogen and carbon adatoms as well as epoxide and hydroxyl groups. We show that a qualitative understanding of resonant scattering can be gained through density functional theory results for a single-defect system, providing a transmission “fingerprint” characterizing each adsorbate type. This information can be used to reliably predict the elastic mean free path for moderate defect densities directly using ab initio methods. We present tight-binding parameters for carbon and epoxide adsorbates, obtained to match the density-functional theory based scattering cross sections. en
dc.format.extent 7
dc.format.extent 1-7
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 86, issue 23 en
dc.rights openAccess en
dc.title Ab-initio transport fingerprints for resonant scattering in graphene en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.subject.keyword DFT
dc.subject.keyword Graphene
dc.subject.keyword tight-binding
dc.subject.keyword Transport
dc.identifier.urn URN:NBN:fi:aalto-201710157087
dc.identifier.doi 10.1103/PhysRevB.86.235417
dc.type.version publishedVersion

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