{Reference Type}: Journal Article
{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
{Volume}: 20
{Issue}: 33
{Year}: 2024 Aug 1
{Factor}: 15.153
{DOI}: 10.1002/smll.202308965
{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.