Electronic properties of boron doped single-layer graphene

Abstract

Structural and electronic properties of single-layer graphene doped with boron atoms with varying doping concentrations and configurations have been investigated here via first-principles density functional theory calculations. It was found that a band gap increases with an increase in the doping concentration. It was observed that the band gaps also depend on the atomic configurations considered for substitutional dopants. Electronic structures of B-doped graphene systems were also found to be strongly influenced by positioning of the dopant atoms in a graphene lattice. These results indicate an ability to adjust the band gap as required using the B atoms according to a choice of a supercell, i.e., the doping density and substitutional dopant sites, which could be useful in design of graphene-based electronic and optical devices.