Tailoring magnetism of black phosphorene doped with B, C, N, O, F, S and Se atom: A DFT calculation

We calculate the electronic structure and magnetism of monolayer phosphorene doped by nonmagnetic atoms. O, S and Se impurities can induce the magnetic moment. O doping makes it become a spingapless semiconductor, but S and Se doping induces a half-metallic characteristic. The p orbital of dopant has a strong hybridization with P around impurities, which induces spin splitting of P and impurities. C induces a metallic character. B acts as n-type dopant and F results in p-type dopant. The magnetism of phosphorene doped by two O atoms strongly depends on the doping sites and distance between two O atoms. (C) 2015 Elsevier B.V. All rights reserved.