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 BnNn 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.
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