Spin-dependent Transport Studies of Fe/MoxCr1-xS2/Fe Magnetic Tunnel Junction (2504.16440v1)

Abstract: Using Density functional theory and non-equilibrium Green's function formalism, spin-dependent electron transport in Fe/MoxCr1-xS2/Fe magnetic tunnel junction is studied. Spin-transport for different thicknesses (1, 3, 5, and 7 layers) of the spacer MoS2 and for two different surface orientations of the Fe electrode, the Fe(001) and Fe(111) surface and the effect of substitutional doping of magnetic impurity Cr on the spin-transport of the junctions is investigated. The electronic structure of the heterostructure shows presence of metal induced states in the semiconducting MoS2 at the Fe/MoS2 interface and the effect of the interface is limited to the first two layers of MoS2 from the interface. The I-V characteristics of the junctions for the monolayer and three-layer MoS2 spacer show linear behaviour due to the metallic nature of the junction. The tunneling nature of the junction is observed for the thicker junctions with five-layer and seven-layer spacers. With the introduction of magnetic impurity, we have shown that spin-polarisation in the spacer is improved, thus increasing the spin-polarised current. The Cr-defect states are observed below the conduction band and the Cr-doped devices are stable up to a bias of 0.5V. The close packed Fe(111) surface is better electrode material for tunneling of electrons through the junction compared to the Fe(001) surface due to lower surface energy and reduced transmission.