Band gap engineering in graphene and hexagonal BN antidot lattices: A first principles study

Abstract

The effects of antidot lattices on electronic structures of graphene and hexagonal BN (h-BN) are investigated using the first principles method based on density functional theory. For graphene, we find that when the antidot lattice is along the zigzag direction, the band gap opening can be related to the intervalley scattering and does not follow the simple scaling rule previously proposed in the literature for the antidot lattice along the armchair direction. For h-BN, our calculations show that the antidot lattice results in reducing of band gaps. Coupled with doping of carbon atoms, the band gap of a h-BN antidot lattice can be reduced to below 2 eV, which might have implications in light-emitting devices or photoelectrochemistry. © 2011 American Institute of Physics.