Graphene bandgap opening by constructing superlattices with BN or MoO2 under pressure

Abstract

After the isolation of the single layer graphene in 2004, which has overthrown the prediction of the two-dimensional material field, various aspects of its unique properties have been observed, including extremely high strength, carrier mobility and heat conductivity. Being the minority of nonmetallic materials with a conductive property as metals, its possible applications is much widened. Noteworthily, graphene has a zero bandgap. Although making it an excellent conductor, zero bandgap has also constrained its performance as a semiconductor. Fortunately, there are several possible ways to open its bandgap and make it behave like a semiconductor. In this study, we propose that constructing superlattices and controlling hydrostatic pressure to open the bandgap of graphene. Based on first-principles calculations, BN and MoO2 are used to form the superlattice with graphene and 1-30 GPa pressures in the vertical direction of two-dimensional plane are applied. The results show that the pressure can affect the structures and interlayer distances of the superlattice, which further lead to a bandgap of the superlattices containing graphene. Our research shows a method that adjusting the bandgap of graphene through pressure, which is of great significance for the application of graphene in the electronic field.