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Properties of single-layer graphene doped by nitrogen with different concentrations

Graphene has vast promising applications on the nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of Heyd-Scuseria-Ernzerhof 06(HSE06) hybrid functional, the properties of nitrogen substitutional dopants in semi-metal monolayer graphene were investigated. We found from our calculation, that introducing nitrogen doping would possibly break energy degeneracy with respect to spin(spin symmetry breaking) at some doping concentrations with proper dopant configurations. The spin symmetry breaking would cause spin-polarized effects, which induce magnetic response in graphene. This paper systematically analyzed the dependence of magnetic moments and band gaps in graphene on doping concentrations of nitrogen atoms, as well as dopant configurations.