Computational Study of Spin Injection in 2D Materials

This work presents the first comprehensive study of spin-injection into 2D materials by analyzing applications in both spintronics and Magnetic Tunnel Junctions (MTJs). Using ab-initio Density Functional Theory (DFT) simulations coupled with Non-Equilibrium-Green's-Function (NEGF) formalism, we analyze the spin polarized transmission, and hence, calculate spin injection efficiency from the metal to semiconductor in spintronics, and the Tunneling Magnetoresistance (TMR) in MTJs. The role of the van der Waals (vdW) gap in assisting spin polarized injection has been studied in vertical and edge contacts of suitably selected 2D semiconductors and ferromagnetic metals. In MTJs, the applicability of h-BN and MoS2 as the tunnel barrier has been studied by varying the layer number and evaluating the TMR. Our rigorous modeling and simulation framework and results provide important insights into the relatively unexplored avenue of spin-injection into 2D material systems.