Growth of nitrogen-doped graphene on copper: Multiscale simulations

Résultats de recherche: Recherche - Revue par des pairsArticle

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.

langueAnglais
Pages102-108
Nombre de pages7
journalSurface Science
Volume644
Les DOIs
étatPublié - 1 févr. 2016

Empreinte digitale

Graphene
Nitrogen
Copper
graphene
nitrogen
copper
simulation
Graphite
Surface diffusion
Energy barriers
Pyridine
Chemical vapor deposition
Doping (additives)
Fluxes
Atoms
Kinetics
Substrates
Temperature
Monte Carlo simulation
flakes

mots-clés

    Citer ceci

    @article{820fb10bea1648ab8d413770073cb459,
    title = "Growth of nitrogen-doped graphene on copper: Multiscale simulations",
    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",
    author = "P. Gaillard and Schoenhalz, {A. L.} and P. Moskovkin and Stéphane Lucas and L. Henrard",
    year = "2016",
    month = "2",
    doi = "10.1016/j.susc.2015.08.038",
    volume = "644",
    pages = "102--108",
    journal = "Surface Science",
    issn = "0039-6028",
    publisher = "Elsevier",

    }

    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: Recherche - Revue par des pairsArticle

    TY - JOUR

    T1 - Growth of nitrogen-doped graphene on copper

    T2 - Surface Science

    AU - Gaillard,P.

    AU - Schoenhalz,A. L.

    AU - Moskovkin,P.

    AU - Lucas,Stéphane

    AU - Henrard,L.

    PY - 2016/2/1

    Y1 - 2016/2/1

    N2 - 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.

    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

    UR - http://www.scopus.com/inward/record.url?scp=84944112143&partnerID=8YFLogxK

    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

    ER -