Density functional theory studies of interactions of graphene with its environment: substrate, gate dielectric and edge effects

摘要

This paper reviews the theoretical work undertaken using density functionaltheory (DFT) to explore graphene's interactions with its surroundings. We lookat the impact of substrates, gate dielectrics and edge effects on theproperties of graphene. In particular, we focus on graphene-on-quartz andgraphene-on-alumina systems, exploring their energy spectrum and chargedistribution. Silicon-terminated quartz is found to not perturb the lineargraphene spectrum. On the other hand, oxygen-terminated quartz and bothterminations of alumina bond with graphene, leading to the opening of a bandgap. Significant charge transfer is seen between the graphene layer and theoxide in the latter cases. Additionally, we review the work of others regardingthe effect of various substrates on the electronic properties of graphene.Confining graphene to form nanoribbons also results in the opening of a bandgap. The value of the gap is dependent on the edge properties as well as widthof the nanoribbon.