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

Jinying Wang; Dmitri E Nikonov; Hongyang Lin; Dain Kang; Raseong Kim; Hai Li; Gerhard Klimeck

doi:10.1002/smll.202308965

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

Small. 2024 May 1:e2308965. doi: 10.1002/smll.202308965. Online ahead of print.

Authors

Jinying Wang¹, Dmitri E Nikonov², Hongyang Lin³, Dain Kang³, Raseong Kim², Hai Li², Gerhard Klimeck^{1

3}

Affiliations

¹ Network for Computational Nanotechnology, Purdue University, West Lafayette, IN, 47907, USA.
² Components Research, Intel, Hillsboro, OR, 97124, USA.
³ School of Electrical and Computer Engineering, Purdue University, West Lafayette, IN, 47907, USA.

PMID: 38693077
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.

Keywords: 2D; first‐principles; materials screening; spin‐orbit torque; van der Waals heterostructure.

Abstract

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