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First-Principles Simulation and Materials Screening for Spin-Orbit Torque in 2D van der Waals Heterostructures.

Jinying Wang1, Dmitri E Nikonov2, Hongyang Lin3

  • 1Network for Computational Nanotechnology, Purdue University, West Lafayette, IN, 47907, USA.

Small (Weinheim an Der Bergstrasse, Germany)
|May 1, 2024
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Summary
This summary is machine-generated.

Researchers developed a new method to screen materials for spin-orbit torque (SOT) devices. This approach identified three promising 2D van der Waals heterostructures for advanced spintronics applications.

Keywords:
2Dfirst‐principlesmaterials screeningspin‐orbit torquevan der Waals heterostructure

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Spintronics

Background:

  • Spin-orbit torque (SOT) in two-dimensional van der Waals (2D vdW) materials is advancing spintronic devices to atomic scales.
  • Unconventional torques and novel spin-switching mechanisms are being discovered in these materials.
  • A systematic strategy is needed to identify optimal 2D vdW materials for high SOT device performance.

Purpose of the Study:

  • To establish a screening strategy for identifying optimal 2D vdW materials for SOT applications.
  • To discover new high SOT 2D vdW heterostructures.
  • To propose a figure of merit for efficient SOT material estimation.

Main Methods:

  • Utilized a combination of density functional theory (DFT) and non-equilibrium Green's function (NEGF).
  • Calculated SOT in various 2D vdW bilayer heterostructures.
  • Developed a figure of merit for rapid SOT estimation.

Main Results:

  • Identified three high SOT systems: WTe2/CrSe2, MoTe2/VS2, and NbSe2/CrSe2.
  • Proposed a novel figure of merit for efficient SOT estimation.
  • Demonstrated the potential for high-throughput screening of SOT materials.

Conclusions:

  • The developed DFT+NEGF approach and figure of merit enable efficient screening of 2D vdW materials for SOT applications.
  • The identified heterostructures show promise for next-generation spintronic devices.
  • This work lays the foundation for accelerated discovery of materials for advanced SOT technologies.