High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
Jiaqi Zhou, Samuel Poncé, Jean‐Christophe Charlier
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.