Structure, electronic and optical properties of B single- and double-doped graphene

Abstract

We investigate the structural, electrical, and optical properties of pure, B single- and double-doped graphene by the first-principles calculation. The results of the formation energy are used to obtain the most stable doped configuration. The energy band of graphene can be opened by B-doped and exhibit a direct bandgap. The Fermi level is mainly contributed by the C 2p orbitals and the B 2p orbitals. Both the complex refractive index and the complex dielectric function satisfy the Kramers-Krönig (K-K) relationship. The peak of the photoconductivity and absorption coefficient of B-doped graphene is weakened. We also found that the electronic transition of B-doped graphene complies with the parity selection rule, and its optical transition is an allowable direct transition. This result is helpful to understand the basic electrical and optical properties of B-doped graphene and has a guiding role in the graphene-based device application.