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

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of graphene. In particular, we focus on graphene-on-quartz and graphene-on-alumina systems, exploring their energy spectrum and charge distribution. Silicon-terminated quartz is found to not perturb the linear graphene spectrum. On the other hand, oxygen-terminated quartz and both terminations of alumina bond with graphene, leading to the opening of a band gap. Significant charge transfer is seen between the graphene layer and the oxide in the latter cases. Additionally, we review the work of others regarding the effect of various substrates on the electronic properties of graphene. Confining graphene to form nanoribbons also results in the opening of a band gap. The value of the gap is dependent on the edge properties as well as width of the nanoribbon.

► SiC, O-terminated quartz and Al2O3 bond with graphene, opening a band gap. ► h-BN and Si-terminated quartz (SiO2) are less perturbing to graphene's properties. ► Confining graphene to form nanoribbons also opens a band gap. ► The value of that gap depends on edge properties and GNR width.