Electronic properties of graphene antidot lattices

Joachim A. Fuerst, Jesper G. Pedersen, Christian Flindt, Niels Asger Mortensen, Mads Brandbyge, Thomas G. Pedersen, Antti-Pekka Jauho

Published 2009-07-01, updated 2009-10-01Version 2

Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes which causes a band gap to open up around the Fermi level, turning graphene from a semimetal into a semiconductor. We calculate the electronic band structure of graphene antidot lattices using three numerical approaches with different levels of computational complexity, efficiency, and accuracy. Fast finite-element solutions of the Dirac equation capture qualitative features of the band structure, while full tight-binding calculations and density functional theory are necessary for more reliable predictions of the band structure. We compare the three computational approaches and investigate the role of hydrogen passivation within our density functional theory scheme.