Strain tuning of magnetism in transition-metal atom doped phosphorene

Abstract

Using first-principles calculations, we studied the magnetic properties of 3d transition-metal (TM) atoms doped phosphorene. The magnetic moments are 1.02, 2.00, 3.00, 4.04, 1.01 and 0.93 μB for Ti, V, Cr, Mn, Fe and Ni doped phosphorene, respectively. However, there is no spin polarized state in the Sc and Co doped systems. TM atoms doped phosphorene system becomes a magnetic half-metal or a magnetic semiconductor, which depends on the species of impurity atoms. The strain is a promising way to tune the magnetic moment of TM atoms doped phosphorene systems. A small biaxial strain could induce a magnetic transition from a state with magnetic moment to another state in phosphorene doped by Fe or Mn atom. For Mn doped system, the magnetic moment changes from 2 μB to 4 μB. For Fe doped system, the magnetic moment changes from 1 μB to 3 μB. The results establish the potential for black phosphorus utilization in innovative spintronic devices.