Ferromagnetic properties of Mn-doped HfS2 monolayer under strain

Using the first-principles calculations, we investigated electronic and magnetic properties of Mn-doped HfS2 monolayer for 4% and 8% Mn concentration. We study the strain tuning of electronic and magnetic properties of 4% Mn-doped HfS2 monolayer firstly. Our results show that the Mn-doped HfS2 monolayer is magnetic nanomaterial without strain. It keeps this character until the compressive strain comes to −8%, and the magnetism disappear with lager compressive strain. With the increasing tensile strain, the doped system transforms from semiconductor to half-metallic when the tensile strain is equivalent to or greater than 5%. The largest half-metallic gap is 1.307 eV at 5% tensile strain and the magnetic moment always keeps about 3μB, which indicates that Mn-doped HfS2 monolayer can be a candidate for superior half-metallic namomaterial. Furthermore, we find two Mn dopants couple ferromagnetically via antiferromagnetic (AFM) p-d exchange interaction at the environment of 8% concentration. It keeps the properties of magnetic semiconductor under two Mn-doped configurations with different Mn-Mn separations. Our studies predict Mn-doped HfS2 monolayer under strain to be candidates for dilute magnetic semiconductors.