Band-Gap Engineering of Graphene Heterostructures by Substitutional Doping with B3 N3.

Abstract

We investigated the energetics and electronic structure of B3 N3 -doped graphene employing density functional theory calculations with the generalized gradient approximation. Our calculations reveal that all of the B3 N3 -doped graphene structures are semiconducting, irrespective of the periodicity of the B3 N3 embedded into the graphene network. This is in contrast to graphene nanomeshes, which are either semiconductors or metals depending on the mesh arrangement. In B3 N3 -doped graphene, the effective masses for both electrons and holes are small. The band gap in the B3 N3 -doped graphene networks and the total energy of the B3 N3 -doped graphene are inversely proportional to the B3 N3 spacing. Furthermore, both properties depend on whether or not the graphene region possesses a Clar structure. In particular, the sheets with a Clar structure exhibit a wider band gap and a slightly lower total energy than those without a Clar structure.