Research paperComputational DFTComputational MultiscaleSpin-dependent Transport Studies of Fe/MoxCr₁-xS₂/Fe Magnetic Tunnel JunctionAloka Ranjan Sahoo, Sharat Chandra2025·10.1016/j.jmmm.2025.173652·arXiv:2504.16440AbstractUsing 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 with substitutional doping of 3d transition metal Cr at Mo site in MoS₂ is investigated. The electronic structure of the heterostructure shows the presence of metal-induced states in the semiconducting MoS₂ at the Fe/MoS₂/Fe 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 tunnelling nature of the junction is observed for the thicker junctions with five-layer and seven-layer spacers. With the introduction of magnetic impurity Cr, the tunnelling magnetoresistance for 7-layer junction is reduced. The Cr-defect states are observed below the conduction band, and the Cr-doped devices are stable up to a bias of 0.5V. Spin-transport through close-packed Fe(111) surface as electrode show low GMR value.Read more
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with monolayer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with three-layer MoS₂ spacer.8 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with five-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a three-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a five-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(111)/MoS₂/Fe(111) magnetic tunnel junction with monolayer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(111)/MoS₂/Fe(111) magnetic tunnel junction with seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Research paperComputational DFTComputational MultiscaleSpin-dependent Transport Studies of Fe/MoxCr₁-xS₂/Fe Magnetic Tunnel JunctionAloka Ranjan Sahoo, Sharat Chandra2025·10.1016/j.jmmm.2025.173652·arXiv:2504.16440AbstractUsing 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 with substitutional doping of 3d transition metal Cr at Mo site in MoS₂ is investigated. The electronic structure of the heterostructure shows the presence of metal-induced states in the semiconducting MoS₂ at the Fe/MoS₂/Fe 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 tunnelling nature of the junction is observed for the thicker junctions with five-layer and seven-layer spacers. With the introduction of magnetic impurity Cr, the tunnelling magnetoresistance for 7-layer junction is reduced. The Cr-defect states are observed below the conduction band, and the Cr-doped devices are stable up to a bias of 0.5V. Spin-transport through close-packed Fe(111) surface as electrode show low GMR value.Read more
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with monolayer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with three-layer MoS₂ spacer.8 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with five-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a three-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a five-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(111)/MoS₂/Fe(111) magnetic tunnel junction with monolayer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(111)/MoS₂/Fe(111) magnetic tunnel junction with seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Research paperComputational DFTComputational MultiscaleSpin-dependent Transport Studies of Fe/MoxCr₁-xS₂/Fe Magnetic Tunnel JunctionAloka Ranjan Sahoo, Sharat Chandra2025·10.1016/j.jmmm.2025.173652·arXiv:2504.16440AbstractUsing 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 with substitutional doping of 3d transition metal Cr at Mo site in MoS₂ is investigated. The electronic structure of the heterostructure shows the presence of metal-induced states in the semiconducting MoS₂ at the Fe/MoS₂/Fe 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 tunnelling nature of the junction is observed for the thicker junctions with five-layer and seven-layer spacers. With the introduction of magnetic impurity Cr, the tunnelling magnetoresistance for 7-layer junction is reduced. The Cr-defect states are observed below the conduction band, and the Cr-doped devices are stable up to a bias of 0.5V. Spin-transport through close-packed Fe(111) surface as electrode show low GMR value.Read more
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with monolayer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with three-layer MoS₂ spacer.8 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with five-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a three-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a five-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(111)/MoS₂/Fe(111) magnetic tunnel junction with monolayer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(111)/MoS₂/Fe(111) magnetic tunnel junction with seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Research paperComputational DFTComputational MultiscaleSpin-dependent Transport Studies of Fe/MoxCr₁-xS₂/Fe Magnetic Tunnel JunctionAloka Ranjan Sahoo, Sharat Chandra2025·10.1016/j.jmmm.2025.173652·arXiv:2504.16440AbstractUsing 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 with substitutional doping of 3d transition metal Cr at Mo site in MoS₂ is investigated. The electronic structure of the heterostructure shows the presence of metal-induced states in the semiconducting MoS₂ at the Fe/MoS₂/Fe 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 tunnelling nature of the junction is observed for the thicker junctions with five-layer and seven-layer spacers. With the introduction of magnetic impurity Cr, the tunnelling magnetoresistance for 7-layer junction is reduced. The Cr-defect states are observed below the conduction band, and the Cr-doped devices are stable up to a bias of 0.5V. Spin-transport through close-packed Fe(111) surface as electrode show low GMR value.Read more
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with monolayer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with three-layer MoS₂ spacer.8 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with five-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/MoS₂/Fe(001) magnetic tunnel junction with seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a three-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a five-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(001)/Cr-doped MoS₂/Fe(001) magnetic tunnel junction with substitutional Cr at the Mo site in a seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialCrStudied MaterialExpand
Fe(111)/MoS₂/Fe(111) magnetic tunnel junction with monolayer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand
Fe(111)/MoS₂/Fe(111) magnetic tunnel junction with seven-layer MoS₂ spacer.5 propertiesSimulatedFeStudied MaterialMoS₂Studied MaterialExpand