Structural Stability, Electronic and Magnetic Properties of Cu Adsorption on Defected Graphene: A First Principles Study

Structural stabilities, electronic structures, and magnetic properties of Cu atom adsorption on pure, B(N)-doped and single-vacancy graphene have been studied using the first-principle method. It was found that the electronic property of graphene can be tuned by B or N doping. B-doped and N-doped graphene turned into a p-type and n-type semiconductor with a band gap of 0.2 eV, respectively. Total energy calculation results demonstrated the most stable site for the Cu atom adsorption on pure, B-doped and N-doped graphene is the top, bridge, and hollow site, respectively. B doping and vacancy both enhance the adsorption capacity for the Cu atom, while N doping weakens the capacity. Furthermore, B and N atoms do not induce magnetism in graphene, while the magnetic moment is induced when Cu is adsorbed on the graphene sheet, which is mainly caused by the unsaturated s-electrons of the Cu atom.