Band inversion and switchable magnetic properties of two-dimensional RuClF/WSe2 van der Waals heterostructures

Abstract

Two-dimensional (2D) van der Waals (vdW) heterostructures have potential applications in new low-dimensional spintronic devices owing to their unique electronic properties and magnetic anisotropy energies (MAEs). The electronic structures and magnetic properties of RuClF/WSe₂ heterostructure are calculated using first-principles calculations. The most stable RuClF/WSe₂ heterostructure is selected for property analysis. RuClF/WSe₂ heterostructure has half-metallicity. Considering spin–orbit coupling (SOC), band inversion is present in the RuClF/WSe₂ heterostructure, which is also demonstrated by the weight of the energy contributions. The local density of states (LDOS) of the edge states can provide strong evidence that the RuClF/WSe₂ heterostructure has topological properties. The MAE of RuClF/WSe₂ heterostructure is in-plane magnetic anisotropy (IMA), which mainly originates from the contribution of matrix element difference in Ru (d_xy, d_x²−y²) orbitals. The electronic properties and MAE of RuClF/WSe₂ heterostructure can be regulated by biaxial strains and electric fields. The band inversion phenomenon is enhanced at electric fields in the opposite direction, which is also modified at different biaxial strains. However, the band inversion phenomenon disappears at the biaxial strains of 6% and an electric field of 0.5 V Å⁻¹. The MAE of RuClF/WSe₂ heterostructure is transformed from IMA into perpendicular magnetic anisotropy (PMA) at certain compressive strains and positively directed electric fields. The above results indicate that the RuClF/WSe₂ heterostructure has potential applications in spintronic devices.