Jiaqi Zhou^1*, Samuel Poncé², Jean-Christophe Charlier¹

1 Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, 1348 Louvain-la-Neuve, Belgium

2 European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, 1348 Louvain-la-Neuve, Belgium

* Corresponding authors emails: jiaqi.zhou@uclouvain.be

DOI10.24435/materialscloud:h0-jn [version v1]

Publication date: Dec 18, 2024

How to cite this record

Jiaqi Zhou, Samuel Poncé, Jean-Christophe Charlier, High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials, Materials Cloud Archive 2024.203 (2024), https://doi.org/10.24435/materialscloud:h0-jn

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
Data.7z MD5md5:73e6b2a0daf50eeb7022d98951534f88	381.2 MiB	Data of calculations.
README.txt MD5md5:f936863f26ab88d73bb0e5fdc3f85d5b	3.4 KiB	Introduction to Data.7z.

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External references

Keywords

spin Hall effect 2D materials Wannier functions