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

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4 Author(s)
Lampin, Evelyne ; IEMN, BP 60069, 59652 Villeneuve d’Ascq Cedex, France ; Priester, Catherine ; Krzeminski, Christophe ; Magaud, Laurence

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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.

Published in:

Journal of Applied Physics  (Volume:107 ,  Issue: 10 )