Effect of the disorder in graphene grain boundaries: A wave packet dynamics study

Péter Vancsó, Géza I. Márk, Philippe Lambin, Alexandre Mayer, Chanyong Hwang, László P. Biró

Research output: Contribution to journalArticle

16 Citations (Scopus)


Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized experimentally by controlling the parameters in the CVD method. Grain boundaries contain non-hexagonal carbon rings (4, 5, 7, 8 membered rings) and vacancies in various ratios and arrangements. Using wave packet dynamic (WPD) simulations and tight-binding electronic structure calculations, we have studied the effect of the structure of GBs on the transport properties. Three model GBs with increasing disorder were created in the computer: a periodic 5-7 GB, a "serpentine" GB, and a disordered GB containing 4, 8 membered rings and vacancies. It was found that for small energies (E = EF ± 1 eV) the transmission decreases with increasing disorder. Four membered rings and vacancies are identified as the principal scattering centers. Revealing the connection between the properties of GBs and the CVD growth method may open new opportunities in the graphene based nanoelectronics.

Original languageEnglish
Pages (from-to)58-63
Number of pages6
JournalApplied Surface Science
Publication statusPublished - Feb 1 2014



  • Electronic structure
  • Grain boundary
  • Graphene
  • Transport

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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