Effect on Au adatom of the different configurations of BnNn (n = 1–3) co-doped graphene

Abstract

The effects of different amounts of BN atom pairs on the structural and electronic properties of doped graphene, as well as the adsorption of Au atoms, were studied by first-principles calculations. The results show that the first-nearest-neighbor structure of B and N atoms was the most stable, and perfect BN hexagon rings can be substituted for BNC ones with increasing number of BN atom pairs in BN co-doped graphene. In the co-doped graphene, the optimal adsorption site for Au atoms was on top of a B atom. The site on the B atom between N and C atoms was more stable than that between N and N atoms. All optimal configurations of B_nN_n co-doped graphene were semiconductors, which turned into metals when an Au atom was adsorbed. These results are of great significance in guiding new research on the adsorption of BN co-doped graphene with the selection of doping configurations.