▎ 摘　　要

Herein, the effects of substitutional doping of graphene with Ga, Ge, As, and Se are shown. Ge exhibits the lowest formation energy, whereas Ga has the largest one. Ga- and As-doped graphene display a reactivity that is larger than that corresponding to a double vacancy. They can decompose H-2 and O-2 easily. Variation of the type and concentration of dopant makes the adjustment of the interlayer interaction possible. In general, doping of monolayer graphene opens a band gap. At some concentrations, Ga doping induces a half metallic behavior. As is the element that offers the widest range of gap tuning. Heyd-Scuseria-Ernzerhof calculations indicate that it can be varied from 1.3 to 0.3 eV. For bilayer graphene, the doped sheet induces charge redistribution in the perfect underneath sheet, which opens a gap in the range of 0.05-0.4 eV. This value is useful for developing graphene-based electronics, as the carrier mobility of the undoped sheet is not expected to alter.