Growth of nitrogen-doped graphene on copper: Multiscale simulations

P. Gaillard, A. L. Schoenhalz, P. Moskovkin, Stéphane Lucas, L. Henrard

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Abstract

We used multiscale simulations to model the growth of nitrogen-doped graphene on a copper substrate by chemical vapour deposition (CVD). Our simulations are based on ab-initio calculations of energy barriers for surface diffusion, which are complemented by larger scale Kinetic Monte Carlo (KMC) simulations. Our results indicate that the shape of grown doped graphene flakes depends on the temperature and deposition flux they are submitted during the process, but we found no significant effect of nitrogen doping on this shape. However, we show that nitrogen atoms have a preference for pyridine-like sites compared to graphite-like sites, as observed experimentally. 2015 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)102-108
Number of pages7
JournalSurface Science
Volume644
DOIs
Publication statusPublished - 1 Feb 2016

Keywords

  • Ab initio
  • Graphene
  • Kinetic Monte Carlo
  • Nitrogen-doped

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    Graphene 2015

    Luc Henrard (Poster)

    9 Mar 201513 Mar 2015

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