biostudies-literatureUnknown12(44)Zhang YIn the pursuit of designing van der Waals magnetic tunneling junctions (vdW-MTJs) with two-dimensional (2D) intrinsic magnets, as well as to quantitatively reveal the microscopic nature governing the vertical tunneling pathways beyond the phenomenological descriptions on CrI<sub>3</sub>-based vdW-MTJs, we investigate the structural configuration, electronic structure and spin-polarized quantum transport of graphene|2 monolayer(2ML)-CrI<sub>3</sub>|graphene heterostructure with Ag(111) layers as the electrode, using density functional theory (DFT) and its combination of non-equilibrium Green's function (DFT-NEGF) methods. The in-plane lattice of CrI<sub>3</sub> layers is found to be stretched when placed on the graphene (Gr) layer, and the layer-stacking does not show any site selectivity. RSC advances28533-28544https://www.ebi.ac.uk/biostudies/studies/S-EPMC9536253biostudies-literatureElectronic structure, magnetoresistance and spin filtering in graphene|2 monolayer-CrI3<sub>3</sub>|graphene van der Waals magnetic tunnel junctions.PMC9536253Deng RLiu JZhang YChen HYuan HShi XTang HfalseElectronic structure, magnetoresistance and spin filtering in graphene|2 monolayer-CrI3<sub>3</sub>|graphene van der Waals magnetic tunnel junctions.In the pursuit of designing van der Waals magnetic tunneling junctions (vdW-MTJs) with two-dimensional (2D) intrinsic magnets, as well as to quantitatively reveal the microscopic nature governing the vertical tunneling pathways beyond the phenomenological descriptions on CrI<sub>3</sub>-based vdW-MTJs, we investigate the structural configuration, electronic structure and spin-polarized quantum transport of graphene|2 monolayer(2ML)-CrI<sub>3</sub>|graphene heterostructure with Ag(111) layers as the electrode, using density functional theory (DFT) and its combination of non-equilibrium Green's function (DFT-NEGF) methods. The in-plane lattice of CrI<sub>3</sub> layers is found to be stretched when placed on the graphene (Gr) layer, and the layer-stacking does not show any site selectivity. 2022-01-01T00:00:00Z2022 Oct2025-04-21T16:56:31.76Z2025-04-21T16:56:31.76ZS-EPMC95362533632054410.1039/d2ra02988j