Investigation on tunable electronic properties of semiconducting graphene induced by boron and sulfur doping

Abstract

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.