Magnetism in a nonmetal-substituted blue phosphorene: A first-principles study

After successful fabrication of graphene, atomically thin two-dimensional (2D) materials have attracted a growing interest due to its intriguing novel properties and promising applications. However, the intrinsic zero band gap of graphene hinders its applications in low-dimensional spintronics. Recently, few-layer black phosphorus (black phosphorene), has been successfully isolated by mechanical exfoliation from black phosphorus and has been extensively investigated. As a typical allotrope of black phosphorene, blue phosphorus has been theoretically predicted to be nearly as stable as black phosphorene. In particular, it was theoretically reported that blue phosphorene can be exfoliated easily to form atomically thin quasi-2D structures and is a semiconductor with a band gap of 2eV, which indicate that it is attractive for applications in low-dimensional spintronics. It is well known that 2D semiconducting materials are intrinsically nonmagnetic. A number of studies have confirmed that the substitutional doping of nonmetal atoms can induce magnetism in nonmagnetic 2D semiconducting materials. Up to now, the study of the magnetism by nonmetal doping in blue-phosphorene is missing. In this work, we systematically investigate the structure, electronic and magnetic properties of doped blue-phosphorene with a series of nonmetal atoms, such as H, F, Cl, Br, I, B, C, Si, O, and S, by using first-principles calculations and discuss the mechanism about the doping of nonmetallic atom inducing magnetism into blue-phosphorene.