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arXiv · 2501.02110

High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials

Jiaqi Zhou·Samuel Poncé·Jean-Christophe Charlier
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Abstract

Spin Hall effect (SHE) in two-dimensional (2D) materials is promising to effectively manipulate spin angular momentum and identify topological properties. In this work, we implemented an automated Wannierization with spin-orbit coupling on 426 non-magnetic monolayers including 210 metal and 216 insulators. Intrinsic spin Hall conductivity (SHC) has been calculated to find candidates exhibiting novel properties. We discover that Y$_2$C$_2$I$_2$ has an unconventional SHE with canted spin due to low crystal symmetry, Ta$_4$Se$_2$ is a metallic monolayer with exceptionally high SHC, and the semi-metal Y$_2$Br$_2$ possesses efficient charge-to-spin conversion induced by anti-crossing in bands. Moreover, quantum spin Hall insulators are investigated for quantized SHC. The present work provides a high-quality Wannier Hamiltonian database of 2D materials, and paves the way for the integration of 2D materials into high-performance and low-power-consumption spintronic devices.

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Jiaqi Zhou, Samuel Poncé, Jean-Christophe Charlier. 2025-01-03. High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials. https://doi.org/10.1038/s41699-025-00562-4

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