Tunable electronic structure and magnetic anisotropy of two dimensional Mn2CFCl/MoSSe van der Waals heterostructures by electric field and biaxial strain

Abstract

Two dimensional (2D) van der Waals (vdW) heterostructure has the potential applications in novel low-dimensional spintronic devices, due to unique electronic properties and magnetic anisotropy energy. Only a few heterostructure with half metallicity and perpendicular magnetic anisotropy (PMA) are reported. Here, the electronic structure and magnetic anisotropy of 2D vdW Mn2CFCl/MoSSe heterostructure are calculated by first-principles calculations. The valley splitting appears in Mn2CFCl/MoSSe heterostructure with half metallicity. The stability of the Mn2CFCl/MoSSe heterostructure depends on the binding energy. The valley gap of Mn2CFCl/MoSSe heterostructure can be tailored by stacking patterns. The Mn2CFCl/MoSSe heterostructure shows PMA with the different stacking patterns. The electronic structures and magnetic anisotropy can be regulated by the biaxial strain and the external electric field. Moreover, at the biaxial strain of ± 2%, ±4% or 6%, the Mn2CFCl/MoSSe heterostructure shows PMA, while the magnetic anisotropy of heterostructure changes from perpendicular to in-plane at ɛ=-6%. The Mn2CFCl/MoSSe system shows PMA at the electric fields of ± 0.2, ±0.4 and −0.6 V/Å, while in-plane magnetic anisotropy is shown at the electric field of 0.6 V/Å. The 2D Mn2CFCl/MoSSe vdW heterostructure with half metallic and PMA has the potential applications in spintronic devices.