The weak interlayer coupling in two-dimensional materials enables the formation of sharp crystalline magnetic tunnel junctions without the epitaxial constraints found in the bulk. Amid the large number of heterostructures that can be formed using these layered materials, a means to guide the experimental design of systems with enhanced responses is desired. Here, we attain meaningful improvements in spin injection by tailoring the tunneling barriers through the choice of the metal electrodes. Owing to the weak coupling, the barrier engineering can be rationalized from properties of bulk components from first-principles calculations, leading to superior spin injection and magnetoresistance. Analysis of ${\mathrm{Cr}\mathrm{I}}_3$ junctions formed with transition-metal dichalcogenide electrodes shows that junction conductivities increase by nearly 3 orders of magnitude with respect to those experimentally demonstrated with graphite leads. Moreover, we find that tunneling magnetoresistance significantly augments with low-work-function electrodes when carriers are injected near the ${\mathrm{Cr}\mathrm{I}}_3$ conduction-band edge. The predictive approach employed in this work shows good agreement with detailed quantum transport calculations and can potentially accelerate the design of tunnel junctions based on two-dimensional materials.

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• Ballistic transport
• Magnetoresistance
• Spin injection
• 2-dimensional systems
• Heterostructures
• Magnetic tunnel junctions
• Density functional theory
• Nonequilibrium Green's function