Tailoring electronic and magnetic behaviors of MnS2/MoSe2 van der Waals heterostructure through vertical strain and electric field engineering

The formation of two-dimensional ferromagnet-based heterostructures has significant potential for designing novel nanoscale spintronic devices. In this investigation, we utilize first-principles calculations to delve into how vertical strain and external electric field modulate the electronic and magnetic behaviors of MnS 2 /MoSe 2 heterostructure. Our calculations reveal that the construction of MnS 2 /MoSe 2 heterostructure improves both kinetic and thermodynamic stability. The MnS 2 /MoSe 2 heterostructure retains a ferromagnetic half-metallic nature. The magnetic anisotropy energy (MAE) reaches −0.60185 meV/f.u., favoring an in-plane magnetization direction, while the Curie temperature T C is 289 K, near room temperature. Additionally, the applications of vertical strain and electric field induce a phase transition from ferromagnetic to antiferromagnetic coupling, as well as a transformation from half-metallic to metallic behavior. The MAE is enhanced, and the change from negative to positive MAE signifies that the easy axis shifts from the horizontal to perpendicular direction. The magnetic transition temperature is also improved above room temperature. • Constructing MnS 2 /MoSe 2 heterostructure improves kinetic and thermodynamic stability. • The MnS 2 /MoSe 2 heterostructure retains a ferromagnetic half-metallic nature. • Tuning induces a transition from FM to AFM and from half-metallic to metallic. • The easy axis shifts from parallel to perpendicular, and MAE is enhanced by control. • The adjusted magnetic transition temperature is improved above room temperature.