First-Principles Investigations of Graphene:hBN In-Plane Heterostructure and BN Co-Doped Graphene: Electronic Structure Trends

Through DFT calculations, we have predicted the effects on energetic and electronic properties of hexagonal boron nitride (h-BN) doped graphene and graphene:h-BN strips in-plane heterostructures, with respect their edges shape and species occupancy. We have considered BN co-doped graphene supercells with BN concentrations varying from 2.08 up to 10.42%. For a given BN doping concentration, the band gap can vary over an order of magnitude depending on the placement of the B and N atoms. We propose an analytical tight-binding model that reproduces the dependence of the band gap on both the concentration and the morphology and provides an upper bound for the band gap at a given BN concentration. For graphene:h-BN in-plane heterostructure, our DFT calculations predict that the most stable interface in these heterostructures is the one of extended Klein type for graphene when the C-B bonds are present in the interface. Also, the graphene strip (GST) becomes metallic when it bonds to only one species (B or N). In this case, the strips may present a magnetic moment, which depends on the GST width, chirality, and species occupancy edge. The largest values of the magnetic moment are achieved for heterostructure with only C-N bonds in the zigzag and extended Klein interfaces.