First-principles calculations were performed to study the geometry, electronic structure and magnetic properties of light non-metallic atom-doped graphene (B, N, O and F). The planar structure and the quasi-linear energy dispersion near the Dirac point remained through doping with B and N atoms, by which p-type doping and n-type doping graphene were respectively induced. A band-gap of about 0.5eV was generated through O doping, and geometrically the O atom was also in the graphene plane. No magnetic moment was detected in B- , N- and O-doped graphene. For F doping, the F atom bonds with one of the carbon atoms close to the vacancy, with the other two carbon atoms undergoing a Jahn–Teller distortion. A weak polarized magnetic moment of 0.71µB was detected through F doping.

Light Non-Metallic Atom (B, N, O and F)-Doped Graphene: a First-Principles Study. M.Wu, C.Cao, J.Z.Jiang: Nanotechnology, 2010, 21[50], 505202