An ab initio and monte carlo study of MS₂/VS₂ (M=Mo, W) ferromagnetic bilayer with negative magnetoresistance in MoS₂/VS₂ heterostructure

Abstract Herein, the electronic and magnetic properties of ferromagnetic van der Waals MS 2 /VS 2 (M=Mo, W) heterostructures, investigated using density functional theory (DFT) and Monte Carlo (MC) simulations are reported. Stability was confirmed via interlayer binding energy, and electronic band structure analysis revealed an indirect band gap with staggered (type II) heterojunctions. The systems exhibit potential for opto-spintronics devices due to large band offsets in both spin channels. Ferromagnetic ground states were identified with Curie temperatures of 299 K and 301 K for MoS 2 /VS 2 and WS 2 /VS 2 , respectively. Biaxial strain studies indicated that while WS 2 /VS 2 transitions to half-metallic behavior under tensile strain beyond 1%, the Curie temperatures decrease under both compressive and tensile strains, demonstrating tunable magnetic properties. Additionally, MoS 2 /VS 2 heterostructures fabricated via drop casting exhibited negative magnetoresistance, suggesting potential in spintronics applications.