Boron and nitrogen doping in graphene antidot lattices

Bottom-up fabrication of graphene antidot lattices (GALs) has previously yielded atomically precise structures with subnanometer periodicity. Focusing on this type of experimentally realized GAL, we perform density functional theory calculations on the pristine structure as well as GALs with edge carbon atoms substituted with boron or nitrogen. We show that p- and n-type doping levels emerge with activation energies that depend on the level of hydrogenation at the impurity. Furthermore, a tight-binding parametrization together with a Green's function method are used to describe more dilute doping. Finally, random configurations of impurities in moderately doped systems are considered to show that the doping properties are robust against disorder.