Density functional theory study of the effect of the coexistence of defects and doping on the magnetic properties of arsenene

The effects of transition metal (TM) doping and the coexistence of vacancy defects on the sta-bility, electronic structure, and magnetic properties of arsenene were investigated using a density generalized theory approach. It is found that there is a large formation energy and charge transfer between TM and vacancy-defective arsenene, indicating that the doping structure is relatively stable. The accumulation and consumption of charges between TM and surrounding As atoms make it easier for ionic interactions to occur. The intrinsic arsenene is a non-magnetic indirect semiconductor, and vacancy-defective arsenene still maintains the indirect band gap and induces magnetic properties. Doping of Mn, Co, Cu, and Tc atoms transforms the system from an indirect band gap to metal. Mo and Rh atom doping still maintains the indirect band gap. The magnetic moments mainly originate from TM (Mn, Co, Mo, Tc, Rh) and partly from As atoms near the defective arsenene. The absence of magnetic moments in the Cu-doped system indicates that the unpaired electrons in the Cu atom interact intensely with the surrounding As atoms, causing the magnetic properties in the isolated Cu atom and vacant defective arsenene to disappear.