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  • Title: First-Principles Simulation and Materials Screening for Spin-Orbit Torque in 2D van der Waals Heterostructures.
    Author: Wang J, Nikonov DE, Lin H, Kang D, Kim R, Li H, Klimeck G.
    Journal: Small; 2024 Aug; 20(33):e2308965. PubMed ID: 38693077.
    Abstract:
    Recent advancements in spin-orbit torque (SOT) technology in two-dimensional van der Waals (2D vdW) materials have not only pushed spintronic devices to their atomic limits but have also unveiled unconventional torques and novel spin-switching mechanisms. The vast diversity of SOT observed in numerous 2D vdW materials necessitates a screening strategy to identify optimal materials for torque device performance. However, such a strategy has yet to be established. To address this critical issue, a combination of density functional theory and non-equilibrium Green's function is employed to calculate the SOT in various 2D vdW bilayer heterostructures. This leads to the discovery of three high SOT systems: WTe2/CrSe2, MoTe2/VS2, and NbSe2/CrSe2. Furthermore, a figure of merit that allows for rapid and efficient estimation of SOT is proposed, enabling high-throughput screening of optimal materials and devices for SOT applications in the future.
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