title: Light non-metallic atom (B, N, O and F)-doped graphene: a first-principles study.
abstract: First-principles calculations are 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 remain through doping with B and N atoms, by which p-type doping and n-type doping graphene are respectively induced. A bandgap of about 0.5 eV is generated through O doping, and geometrically the O atom is also in the graphene plane. No magnetic moment is 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 0.71 µ(B) is detected through F doping.
authors.affiliation: International Center for New-Structured Materials, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors.forename: M
authors.initials: M
authors.lastname: Wu
authors.forename: C
authors.initials: C
authors.lastname: Cao
authors.forename: J Z
authors.initials: JZ
authors.lastname: Jiang