Growth of nitrogen-doped graphene on copper: Multiscale simulations

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

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.

langue originaleAnglais
Pages (de - à)102-108
Nombre de pages7
journalSurface Science
Volume644
Les DOIs
étatPublié - 1 févr. 2016

Empreinte digitale

Graphite
Graphene
Copper
graphene
Nitrogen
nitrogen
copper
Surface diffusion
simulation
flakes
Energy barriers
surface diffusion
Pyridine
nitrogen atoms
Chemical vapor deposition
pyridines
graphite
Doping (additives)
vapor deposition
Fluxes

Citer ceci

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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.",
keywords = "Ab initio, Graphene, Kinetic Monte Carlo, Nitrogen-doped",
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Growth of nitrogen-doped graphene on copper : Multiscale simulations. / Gaillard, P.; Schoenhalz, A. L.; Moskovkin, P.; Lucas, Stéphane; Henrard, L.

Dans: Surface Science, Vol 644, 01.02.2016, p. 102-108.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Growth of nitrogen-doped graphene on copper

T2 - Multiscale simulations

AU - Gaillard, P.

AU - Schoenhalz, A. L.

AU - Moskovkin, P.

AU - Lucas, Stéphane

AU - Henrard, L.

PY - 2016/2/1

Y1 - 2016/2/1

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AB - 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.

KW - Ab initio

KW - Graphene

KW - Kinetic Monte Carlo

KW - Nitrogen-doped

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U2 - 10.1016/j.susc.2015.08.038

DO - 10.1016/j.susc.2015.08.038

M3 - Article

VL - 644

SP - 102

EP - 108

JO - Surface Science

JF - Surface Science

SN - 0039-6028

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