Electronic properties of graphene antidot lattices

TL;DR

This paper investigates the electronic properties of graphene antidot lattices, revealing how their periodic holes induce a band gap and exploring computational methods to accurately predict their electronic structure.

Contribution

It compares three computational approaches for calculating the band structure of graphene antidot lattices and examines the impact of hydrogen passivation.

Findings

Finite-element Dirac solutions capture qualitative features.

Full tight-binding and DFT provide more reliable predictions.

Hydrogen passivation influences electronic properties.

Abstract

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.