aalto1 untyped-item.component.html
Ab initio transport fingerprints for resonant scattering in graphene
Loading...
Access rights
© 2012 American Physical Society (APS). This is the accepted version of the following article: Saloriutta, Karri & Uppstu, Andreas & Harju, Ari & Puska, Martti J. 2012. Ab initio transport fingerprints for resonant scattering in graphene. Physical Review B. Volume 86, Issue 23. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.86.235417, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.235417.
Final published version
URL
Journal Title
Journal ISSN
Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Major/Subject
Mcode
Degree programme
Language
en
Pages
235417/1-7
Series
Physical Review B, Volume 86, Issue 23
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.
Description
Keywords
Other note
Citation
Saloriutta, Karri & Uppstu, Andreas & Harju, Ari & Puska, Martti J.. 2012. Ab initio transport fingerprints for resonant scattering in graphene. Physical Review B. Volume 86, Issue 23. 235417/1-7. 1550-235X (electronic). DOI: 10.1103/physrevb.86.235417.