A first-principles study of transition metal doped arsenene

Arsenene is the monolayer gray arsenic which was proposed only recently. Herein, we study the magnetic properties and electronic structures of transition-metal-doped arsenene by using first-principles calculations. Three doping concentrations are considered in our investigation. The results show that not all 3d transition metal (TM) atoms can induce the magnetic state in arsenene. Moreover, the doping concentration hardly affects the magnetic moment except for Fe- and Ni-doped systems. We believe, in particular, that the magnetism is dominantly controlled by the doping TM atoms, and no significant contributions are induced, even by their nearest arsenic atoms. In addition, the multiplicate electronic structures of TM-doped arsenene, such as semiconductor, metal and half-metal, have also been revealed and discussed in this work, which may provide a new attention for the doped arsenene nanosheets.