Electronic properties of monolayer graphene doped with nitrogen and boron atoms

Abstract

The electronic properties of single-layer graphene doped with nitrogen and boron atoms with varying doping consen-trations and configurations have been investigated via firs-principles density functional theory calculation. It is found that the electronic properties of such systems are strongly influenced by the concentration of dopants and their arrangement in the graphene crystal lattice. The effects of doping of a graphene monolayer on its electronic spectrum are studied. These results indicate the possibility of adjusting the band gap by appropriately choosing the concentration of dopants and their location in the graphene crystal lattice.