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

DOI

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 Y₂C₂I₂ has an unconventional SHE with canted spin due to low crystal symmetry, Ta₄Se₂ is a metallic monolayer with exceptionally high SHC, and the semi-metal Y₂Br₂ 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.

Identifier
DOI https://doi.org/10.24435/materialscloud:h0-jn
Related Identifier https://doi.org/10.1038/s41699-025-00562-4
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:vx-2n
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2487
Provenance
Creator Zhou, Jiaqi; Poncé, Samuel; Charlier, Jean-Christophe
Publisher Materials Cloud
Contributor Zhou, Jiaqi
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/x-7z-compressed; text/plain; text/markdown
Discipline Materials Science and Engineering