Boron and nitrogen doping in graphene antidot lattices

TL;DR

This study uses density functional theory to analyze how boron and nitrogen doping affect the electronic properties of atomically precise graphene antidot lattices, revealing doping levels and activation energies.

Contribution

It introduces a detailed computational analysis of doping effects in graphene antidot lattices, including edge substitution and dilute doping scenarios.

Findings

P- and n-type doping levels depend on hydrogenation at impurities.

Activation energies vary with doping and hydrogenation.

Tight-binding models effectively describe dilute doping effects.

Abstract

Bottom-up fabrication of graphene antidot lattices (GALs) has previously yielded atomically precise structures with sub-nanometer 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 parameterization together with a Green's function method are used to describe more dilute doping.