Effect of strain on electronic and magnetic properties of Fe-doped monolayer SnS2

Abstract Using the first-principles calculation, the electronic and magnetic properties of Fe-doped SnS 2 monolayer are investigated considering compressive and tensile biaxial strains. The optimized structures and formation energies indicate that the easily exfoliated monolayers from different bulk phases have the same configuration. Numerical results show that Fe-doped SnS 2 monolayer is half-metal and more energetically stable under the S-rich environment. Moreover, the induced magnetic moment is 1.986 μ B /atom. Compressive strain up to −6% or even more leads to a transformation from half-metal to semiconductor, while tensile strain makes the Fe-doped compound changing into a metal before the yielding point +15%, where a serious structural deformation appears. In particular, total magnetic moments are robust under the affordable biaxial strain.