Ab-initio transport fingerprints for resonant scattering in graphene

K. Saloriutta, A. Uppstu, A. Harju, M.J. Puska

Research output: Contribution to journalArticleScientificpeer-review

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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.
Original languageEnglish
Article number235417
Pages (from-to)1-7
Number of pages7
JournalPhysical Review B
Issue number23
Publication statusPublished - 12 Dec 2012
MoE publication typeA1 Journal article-refereed


  • DFT
  • Graphene
  • tight-binding
  • Transport


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