Graphene buffer layer on Si-terminated SiC studied with an empirical interatomic potential

Lampin, Evelyne; Priester, Catherine; Krzeminski, Christophe; Magaud, Laurence

Document type :

Article dans une revue scientifique

DOI :

10.1063/1.3357297

Title :

Graphene buffer layer on Si-terminated SiC studied with an empirical interatomic potential

Author(s) :

Lampin, Evelyne [Auteur]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Priester, Catherine [Auteur]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Krzeminski, Christophe [Auteur]

Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Magaud, Laurence [Auteur]
Interactions modulables dans des états quantiques 2D [NEEL - Quan2m]

Journal title :

Journal of Applied Physics

Pages :

103514

Publisher :

American Institute of Physics

Publication date :

2010

ISSN :

0021-8979

English keyword(s) :

graphene
density functional theory
interatomic potentials
ab initio calculations
chemical bonds

HAL domain(s) :

Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

English abstract : [en]

The atomistic structure of the graphene buffer layer on Si-terminated SiC is investigated using a modified version of the environment-dependent interatomic potential. The determination of the equilibrium state by the ...
Show more >The atomistic structure of the graphene buffer layer on Si-terminated SiC is investigated using a modified version of the environment-dependent interatomic potential. The determination of the equilibrium state by the conjuguate gradients method suffers from a complex multiple-minima energy surface. The initial configuration is therefore modified to set the system in specific valleys of the energy surface. The solution of minimal energy forms a hexagonal pattern composed of stuck regions separated by unbonded rods that release the misfit with the SiC surface. The structure presents the experimental symmetries and a global agreement with an ab initio calculation. It is therefore expected that the interatomic potential could be used in classical molecular dynamics calculations to study the graphene growth.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520

Source :

Harvested from HAL

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