▎ 摘　　要

The density functional theory (DFT) simulation is performed to systematically investigate the doping effect of the boron (B) and sulfur (S) atoms on the electronic and adsorption properties of graphene. B and S atom doping provide the means of regulating the electronic properties of graphene. Most interesting, semiconducting graphene induced by B and S doping is achieved, including the observation that the bandgap of graphene can be opened and graphene can be modulated to form the n- and p-type nature. The doping effect of graphene is determined by B and S atom ratio. In detail, when the B to S ratio is less than 2, graphene shows n-type. Conversely, it exhibits a p-type conductivity. Meanwhile, simulations reveal the crucial role played by the vacancy defects in graphene leading to p-type nature. The increasing S atom doping around the vacant site can cause the transformation behavior of graphene from p to n-type. Our work focus on the synergistic effect of B and S doping on the electronic properties and adsorption properties of graphene. Results indicate that B and S doping offers a new possibility of tuning the electronic and adsorption properties of graphene at the atomic level, providing guidance for future homogeneous p-n junction design used in the advanced nanoelectronic devices.