Graphene on the carbon face of SiC: electronic structure modification by hydrogen intercalation

Abstract

It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C restatom structure, efficiently passivates the SiC(0001) surface thanks to an adatom/restatom charge transfer mechanism. Here, we study the effects of interface modifications on the graphene layer using density functional theory calculations. The modifications we consider are inspired from native interface defects observed by scanning tunneling microscopy. One H atom per 4 {\times} 4 SiC cell (5 {\times} 5 graphene cell) is introduced in order to saturate a restatom dangling bond and hinder the adatom/restatom charge transfer. As a consequence, the graphene layer is doped with electrons from the substrate and the interaction with the adatom states slightly increases. Native interface defects are therefore likely to play an important role in the doping mechanism on the C terminated SiC substrates. We also conclude that an efficient passivation of the C face of SiC by H requires a complete removal of the reconstruction. Otherwise, at variance with the Si terminated SiC substrates, the presence of H at the interface would increase the graphene/substrate interaction.