Tensile Strain Switched Ferromagnetism in Layered NbS2 and NbSe2

Abstract

Developing approaches to effectively induce and control the magnetic states is critical to the use of magnetic nanostructures in quantum information devices but is still challenging. Here we have demonstrated, by employing the density functional theory calculations, the existence of infinite magnetic sheets with structural integrity and magnetic homogeneity. Examination of a series of transition metal dichalcogenides shows that the biaxial tensile strained NbS(2) and NbSe(2) structures can be magnetized with a ferromagnetic character due to the competitive effects of through-bond interaction and through-space interaction. The estimated Curie temperatures (387 and 542 K under the 10% strain for NbS(2) and NbSe(2) structures, respectively) suggest that the unique ferromagnetic character can be achieved above room temperature. The self-exchange of population between 4d orbitals of the Nb atom that leads to exchange splitting is the mechanism behind the transition of the spin moment. The induced magnetic moments can be significantly enhanced by the tensile strain, even giving rise to a half-metallic character with a strong spin polarization around the Fermi level. Given the recent progress in achieving the desired strain on two-dimensional nanostructures, such as graphene and a BN layer, in a controlled way, we believe that our calculated results are suitable for experimental verification and implementation, opening a new path to explore the spintronics in pristine two-dimensional nanostructures.