Band structure engineering of NiS2 monolayer by transition metal doping.

By using density functional theory calculations, we have studied the effects of V-, Cr-, Mn-, Fe- and Co-doped on the electronic and magnetic properties of the 1T-NiS2 monolayer. The results show that pure 1T-NiS2 monolayer is a non-magnetic semiconductor. Whereas depending on the species of transition metal atom, the substituted 1T-NiS2 monolayer can become a magnetic semiconductor (Mn-doped), half-metal (V- and Fe-doped) and magnetic (Cr-doped) or non-magnetic (Co-doped) metal. The results indicate that the magnetism can be controlled by the doping of 3d transition metal atoms on the monolayer. In this paper, the engineering of the electric and magnetic properties of 1T-NiS2 monolayer is revealed. It is clear that it could have a promising application in new nanoelectronic and spintronic devices.