Ab Initio Study of the Structural and Electronic Properties of the Graphene/SiC{0001} Interface

摘要

Employing density functional theory we investigate the model interface between 1 × 1-6H-SiC{0001} surfaces and graphene layers. We find that the first graphene layer is covalently bonded to the SiC substrate, opposing the earlier assumption of a weak van-der-Waals bonding. The interface at the Si-face is metallic, while on the C-face it remains semiconducting. Further graphene layers are then only weakly bound and the typical graphitic properties of the electronic structure appear.