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

TL;DR

This study automates the calculation of spin Hall conductivity in 426 non-magnetic 2D materials, identifying candidates with novel and high-performance spintronic properties, and provides a valuable database for future research.

Contribution

It introduces an automated Wannierization method with spin-orbit coupling for large-scale SHC calculations in 2D materials, discovering new materials with exceptional spintronic properties.

Findings

Y₂C₂I₂ exhibits an unconventional SHE with canted spins

Ta₄Se₂ has an exceptionally high SHC as a metallic monolayer

Y₂Br₂ shows efficient charge-to-spin conversion due to band anti-crossings

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.