Abstract
Using the full-potential linearized augmented plane wave method, we have explored the structural, electronic band structure, binding energy, and magnetic properties of a non-magnetic impurity (Al, Si, S, and Cl) doped phosphorene layer. The binding energy showed a tendency to decrease with increasing atomic number. Nonetheless, we still found large binding energies of 5.1 eV ∼ 8.3 eV. We observed that the electronic band structure and magnetic property were strongly dependent on the specific impurity atom. For instance, we propose that the Al doped system will show a semiconducting transport property. In all other systems, we found metallic band structures. We predict that the Al and Si impurity act as donor elements whereas the S and Cl impurities behave as acceptor elements. Interestingly, the magnetic state appeared in Si, S, and Cl doped systems while the Al impurity induced no spin polarized state. In the Si doped system, the major contribution to a magnetic moment originated from Si impurity itself, while the presence of dangling bonds at a neighboring P atom near the impurity site plays a crucial role for magnetism in S and Cl doped systems. On the other hand, interestingly, we observed a half metallic feature in the S doped layer. Overall, we have found that the magnetic state can be manipulated by even non-magnetic impurity doping in a phosphorene layer.