Engineering the electronic and magnetic properties of d0 2D dichalcogenide materials through vacancy doping and lattice strains

Abstract

We have systematically investigated the effects of different vacancy defects in 2D d⁰ materials SnS₂ and ZrS₂ using first principles calculations. The theoretical results show that the single cation vacancy and the vacancy complex like V-SnS6 can induce large magnetic moments (3−4 μ_B) in these single layer materials. Other defects, such as V-SnS3, V-S, V-ZrS3 and V-ZrS6, can result in n-type conductivity. In addition, the ab initio studies also reveal that the magnetic and conductive properties from the cation vacancy and the defect complex V-SnS6 can be modified using the compressive/tensile strain of the in-plane lattices. Specifically, the V-Zr doped ZrS₂ monolayer can be tuned from a ferromagnetic semiconductor to a metallic/half-metallic material with decreasing/increasing magnetic moments depending on the external compressive/tensile strains. On the other hand, the semiconducting and magnetic properties of V-Sn doped SnS₂ is preserved under different lattice compression and tension. For the defect complex like V-SnS6, only the lattice compression can tune the magnetic moments in SnS₂. As a result, by manipulating the fabrication parameters, the magnetic and conductive properties of SnS₂ and ZrS₂ can be tuned without the need for chemical doping.