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Physics  2007 

Ab initio Study of Graphene on SiC

DOI: 10.1103/PhysRevLett.99.076802

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Employing density-functional calculations we study single and double graphene layers on Si- and C-terminated 1x1-6H-SiC surfaces. We show that, in contrast to earlier assumptions, the first carbon layer is covalently bonded to the substrate, and cannot be responsible for the graphene-type electronic spectrum observed experimentally. The characteristic spectrum of free-standing graphene appears with the second carbon layer, which exhibits a weak van der Waals bonding to the underlying structure. For Si-terminated substrate, the interface is metallic, whereas on C-face it is semiconducting or semimetallic for single or double graphene coverage, respectively.


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