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The graphitization of the SiC (0 0 0 1¯) plane, commonly referred to as the C-face of SiC, takes place through the sublimation and reorganization of surface atoms upon high-temperature annealing. Often, such reorganization gives rise to ordered atomic reconstructions over the ideally flat (0 0 0 1¯) plane. In this article, we use the density functional theory to model graphene/SiC (0 0 0 1¯) interfaces with an (1× 1),(2× 2) and (3× 3) SiC periodicity. Our results indicate that the interface geometry can be crucial for both the stability and the electronic characteristics of the first graphitic layer, revealing a complex scenario of binding, doping and electronic correlations. We argue that the presence of more than one interface geometry at different areas of the same sample could be a reason for structural inhomogeneity and n-to p-type transitions.
Publication date: 
1 Feb 2014
Biblio References: 
Volume: 291 Pages: 69-73
Applied surface science