1202.0043 (Priyamvada Jadaun et al.)

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

Priyamvada Jadaun, Bhagawan R. Sahu, Leonard F. Register, Sanjay K. Banerjee

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.

View original: http://arxiv.org/abs/1202.0043