Chemical Reactivity and Band‐Gap Opening of Graphene Doped with Gallium, Germanium, Arsenic, and Selenium Atoms

摘要: Herein, the effects of substitutional doping graphene with Ga, Ge, As, and Se are shown. Ge exhibits lowest formation energy, whereas Ga has largest one. Ga- As-doped display a reactivity that is larger than corresponding to double vacancy. They can decompose H2 O2 easily. Variation type concentration dopant makes adjustment interlayer interaction possible. In general, monolayer opens band gap. At some concentrations, induces half metallic behavior. As element offers widest range gap tuning. Heyd–Scuseria–Ernzerhof calculations indicate it be varied from 1.3 0.3 eV. For bilayer graphene, doped sheet charge redistribution in perfect underneath sheet, which 0.05–0.4 This value useful for developing graphene-based electronics, as carrier mobility undoped not expected alter.