Half-Metallicity Properties of Hexagonal Monolayer Slab of Graphene-Like ZnX (X = S, Se) Monolayers Doped with Transition Metals.

In this work, the density functional theory is employed to study the electronic and magnetic properties of Y(Fe,Co,Mn,Ni) doped ZnX (X = S, Se) hexagonal monolayers. The transition metal dopants are substituted in two different positions. The calculated results show that the magnetic properties of the ZnX monolayer can be tuned by changing the kind and distribution of impurities. The Mn and Ni doping does not show polarity and half-metallic property. In the structures doped with Fe and Co, we observed the 100% spin polarity and half-metallic property. Our findings suggest that the doping with the transition metals in this kind of monolayers is a suitable scheme for a future design of transition metal dichalcogenides as a based target in technological applications. [ABSTRACT FROM AUTHOR]