Multiscale simulations of the early stages of the growth of graphene on copper

Research output: Contribution to journalArticle

302 Downloads (Pure)

Abstract

Abstract We have performed multiscale simulations of the growth of graphene on defect-free copper (111) in order to model the nucleation and growth of graphene flakes during chemical vapour deposition and potentially guide future experimental work. Basic activation energies for atomic surface diffusion were determined by ab initio calculations. Larger scale growth was obtained within a kinetic Monte Carlo approach (KMC) with parameters based on the ab initio results. The KMC approach counts the first and second neighbours to determine the probability of surface diffusion. We report qualitative results on the size and shape of the graphene islands as a function of deposition flux. The dominance of graphene zigzag edges for low deposition flux, also observed experimentally, is explained by its larger dynamical stability that the present model fully reproduced.

Original languageEnglish
Article number20440
Pages (from-to)11-18
Number of pages8
JournalSurface Science
Volume637-638
DOIs
Publication statusPublished - 2015

Fingerprint

Graphite
Graphene
Copper
graphene
copper
Surface diffusion
surface diffusion
simulation
Fluxes
Kinetics
flakes
kinetics
Chemical vapor deposition
Nucleation
Activation energy
vapor deposition
nucleation
activation energy
Defects
defects

Keywords

  • Ab initio
  • Graphene
  • Growth
  • Kinetic Monte Carlo
  • Simulations

Cite this

@article{c23cb6ad84434f99ab24a207daa35465,
title = "Multiscale simulations of the early stages of the growth of graphene on copper",
abstract = "Abstract We have performed multiscale simulations of the growth of graphene on defect-free copper (111) in order to model the nucleation and growth of graphene flakes during chemical vapour deposition and potentially guide future experimental work. Basic activation energies for atomic surface diffusion were determined by ab initio calculations. Larger scale growth was obtained within a kinetic Monte Carlo approach (KMC) with parameters based on the ab initio results. The KMC approach counts the first and second neighbours to determine the probability of surface diffusion. We report qualitative results on the size and shape of the graphene islands as a function of deposition flux. The dominance of graphene zigzag edges for low deposition flux, also observed experimentally, is explained by its larger dynamical stability that the present model fully reproduced.",
keywords = "Ab initio, Graphene, Growth, Kinetic Monte Carlo, Simulations",
author = "P. Gaillard and T. Chanier and L. Henrard and P. Moskovkin and S. Lucas",
year = "2015",
doi = "10.1016/j.susc.2015.02.014",
language = "English",
volume = "637-638",
pages = "11--18",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",

}

TY - JOUR

T1 - Multiscale simulations of the early stages of the growth of graphene on copper

AU - Gaillard, P.

AU - Chanier, T.

AU - Henrard, L.

AU - Moskovkin, P.

AU - Lucas, S.

PY - 2015

Y1 - 2015

N2 - Abstract We have performed multiscale simulations of the growth of graphene on defect-free copper (111) in order to model the nucleation and growth of graphene flakes during chemical vapour deposition and potentially guide future experimental work. Basic activation energies for atomic surface diffusion were determined by ab initio calculations. Larger scale growth was obtained within a kinetic Monte Carlo approach (KMC) with parameters based on the ab initio results. The KMC approach counts the first and second neighbours to determine the probability of surface diffusion. We report qualitative results on the size and shape of the graphene islands as a function of deposition flux. The dominance of graphene zigzag edges for low deposition flux, also observed experimentally, is explained by its larger dynamical stability that the present model fully reproduced.

AB - Abstract We have performed multiscale simulations of the growth of graphene on defect-free copper (111) in order to model the nucleation and growth of graphene flakes during chemical vapour deposition and potentially guide future experimental work. Basic activation energies for atomic surface diffusion were determined by ab initio calculations. Larger scale growth was obtained within a kinetic Monte Carlo approach (KMC) with parameters based on the ab initio results. The KMC approach counts the first and second neighbours to determine the probability of surface diffusion. We report qualitative results on the size and shape of the graphene islands as a function of deposition flux. The dominance of graphene zigzag edges for low deposition flux, also observed experimentally, is explained by its larger dynamical stability that the present model fully reproduced.

KW - Ab initio

KW - Graphene

KW - Growth

KW - Kinetic Monte Carlo

KW - Simulations

UR - http://www.scopus.com/inward/record.url?scp=84925091621&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2015.02.014

DO - 10.1016/j.susc.2015.02.014

M3 - Article

VL - 637-638

SP - 11

EP - 18

JO - Surface Science

JF - Surface Science

SN - 0039-6028

M1 - 20440

ER -