Electronic and magnetic property of vacancy defects in monolayer PtSe2: A first-principles study

In this paper, we investigate the effect of Pt vacancy, Fe and Mn atoms on the magnetic properties of PtSe2 based on first principles. We find that the transition metal can successfully induce the magnetic properties of PtSe2 with a single atom of Fe or Mn and two atoms of Fe, Mn doped. On the basis of this study, the magnetic property of Pt vacancy on pure PtSe2, Mn doped PtSe2, (Fe, Mn) co-doped PtSe2 are investigated, respectively, and find that the introduction of Pt vacancy increase the magnetic moments of the VPt-PtSe2 and (Mn, VPt)-PtSe2 system, whereas the magnetic moments of the (Fe, Mn, VPt) system does not change greatly, but the introduction of Pt vacancy make the ΔE of the (Fe, Mn, VPt) system -206meV, which become more stable ferromagnetic material compared to (Fe, Mn)-PtSe2. We offer valuable insights for designing PtSe2-based spintronics and nanoelectronics.