Modulation of electric behavior by position-dependent substitutional impurity in zigzag-edged graphene nanoribbon

Hui Zeng, Jun Zhao, Jianwei Wei, Dahai Xu, J. P. Leburton

Research output: Contribution to journalArticle

Abstract

We investigate the electronic properties of symmetric zigzag-edged graphene nanoribbon (ZGNR) in the presence of nitrogen (N) substitutional doping by ab initio density functional theory. The transformation energies indicate that the impurity prefers to distribute near the edges. With N-doping moving from edge to center, the electronic transport properties are mainly governed by holes and carriers, respectively. The charge transfer induced by substitutional doping is analyzed in detail and the influences of doping on the electronic transport properties of the defective nanostructure have been discussed. Our results suggest that ZGNRs' transport properties can be tuned via tailoring the atomic structures in terms of selective doping profiles, which would be helpful for designing graphene nanoribbon (GNR)-based nanoelectronic devices in future.

Original languageEnglish (US)
Pages (from-to)234-238
Number of pages5
JournalComputational Materials Science
Volume60
DOIs
StatePublished - Jul 1 2012

Keywords

  • Density functional theory
  • Doping
  • Electronic transport
  • Nanoribbon

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

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