High-throughput screening of spin Hall conductivity in 2D materials

Abstract

Two-dimensional (2D) materials with large spin Hall effect (SHE) have attracted significant attention due to their potential applications in next-generation spintronic devices. In this work, we perform high-throughput (HTP) calculations to obtain the spin Hall conductivity (SHC) of 4486 non-magnetic compounds in the \texttt{2Dmatpedia} database and identify six materials with SHC exceeding $500\,(\hbar/e)\,(\mathrm{S/cm})$, surpassing those of previously known materials. Detailed analysis reveals that the significant SHC can be attributed to spin-orbit coupling (SOC)-induced gap openings at Dirac-like band crossings. Additionally, the presence of mirror symmetry further enhances the SHC. Beyond the high-SHC materials, 57 topological insulators with quantized SHCs have also been identified. Our work enables rapid screening and paves the way for experimental validation, potentially accelerating the discovery of novel 2D materials optimized for spintronics applications.