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Density functional theory study of quasi-free-standing graphene layer on 4H-SiC(0001) surface decoupled by hydrogen atoms

Epitaxial graphene, grown on SiC(0001) surface, has been widely studied both experimentally and theoretically. It was found that first epitaxial graphene layer in such structures is a buffer layer i.e. there are no characteristic Dirac cones in the band structure associated with it. However, C. Riedl et al. (Phys. Rev. Lett. 103, 246804 (2009)) in their experimental work observed recently that hydrogen intercalation of SiC-graphene samples can recover electronic properties typical to selfstanding graphene. The possible scenarios of hydrogen intercalation inducing graphene layer decoupling, including both the hydrogen penetration paths and energetically stable positions of hydrogen atoms, were modeled in ab initio DFT calculations. From the obtained results it follows that, due to intercalation, the graphene layer moves away to achieve about 3.9 A distance from the SiC surface. Electronic band structure, calculated for such quasi free standing graphene, exhibits Dirac-cone behavior which is in agreement with ARPES measurements.