Graphene nanoribbons anchored to SiC substrates.

ABSTRACT

Graphene nanoribbons are quasi-one-dimensional planar graphene allotropes with diverse properties dependent on their width and types of edges. Graphene nanoribbons anchored to substrates is a hybrid system, which offers novel opportunities for property modifications as well as experimental control. Here we present electronic structure calculations of zigzag graphene nanoribbons chemically attached via the edges to the Si or C terminated surfaces of a SiC substrate. The results show that the edge characteristics are rather robust and the properties are essentially determined by the individual nanoribbon. While the localized spin polarization of the graphene nanoribbon edge atoms is not significantly affected by the substrate, secondary energy gaps in the highest conduction and lowest valence region may emerge in the anchored structures. The van der Waals interaction together with the electrostatic interactions due to the polarity of the surface bonds are found to be important for the structure parameters and energy stability.