Engineering the magnetic properties of PtSe₂ monolayer through transition metal doping

Using first-principles calculations, we have studied the energetic feasibility and magnetic properties of transition metal (TM) doped PtSe₂ monolayers. Our study shows that TM doped PtSe₂ layers with 6.25% doping exhibit versatile spintronic behaviour depending on the nature of the dopant TM atoms. Groups IVB and VIII10 TM doped PtSe₂ layers are non magnetic semiconductors, while groups IIIB, VB, VIII8, VIII9, IB TM doped PtSe₂ layers are half-metals and finally, groups VIB, VIIB and IIB TM doped PtSe₂ layers are spin polarized semiconductors. The presence of half-metallic and magnetic semiconducting characteristics suggest that TM doped PtSe₂ layers can be considered as a new kind of dilute magnetic semiconductor and thus have the promise to be used in spintronics. By studying the magnetic interactions between two TM dopants in PtSe₂ monolayers for dopant concentration of 12.5% and dopant distance of 12.85 [Formula: see text], we have found that in particular, Fe and Ru doped PtSe₂ systems are ferromagnetic half-metal having above-room-temperature Curie point of 422 and 379.9 K, respectively. By varying the dopant distance and concentration we have shown that the magnetic interaction is strongly dependent on dopant distance and concentration. Interestingly, the Curie temperature of TM doped PtSe₂ layers is affected by the correlation effects on the TM d states and also spin-orbit coupling. We have also studied the magnetic properties of defect complex composed of one TM dopant and one Pt vacancy (TM_Pt  +  V_Pt) which shows novel magnetism.