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

1 Institute of Condensed Matter and Nanosciences (IMCN), Université catholique de Louvain (UCLouvain), B-1348, Louvain-la-Neuve, Belgium

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

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

DOI10.24435/materialscloud:g7-pk [version v2]

Publication date: Sep 06, 2024

How to cite this record

Jiaqi Zhou, Samuel Poncé, Jean-Christophe Charlier, Enhanced spin Hall ratio in two-dimensional semiconductors, Materials Cloud Archive 2024.134 (2024), https://doi.org/10.24435/materialscloud:g7-pk

Description

The conversion efficiency from charge current to spin current via spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations involving both charge conductivity and spin Hall conductivity, we report the SHRs of the III-V monolayer family, revealing an ultrahigh ratio of 0.58 in the hole-doped GaAs monolayer. In order to find more promising 2D materials, a descriptor for high SHR is proposed and applied to a high-throughput database, which provides the fully-relativistic band structures and Wannier Hamiltonians of 216 exfoliable monolayer semiconductors and has been released to the community. Among potential candidates for high SHR, the MXene monolayer Sc₂CCl₂ is identified with the proposed descriptor and confirmed by computation, demonstrating the descriptor validity for high SHR materials discovery.

Materials Cloud sections using this data

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README.txt MD5md5:a330c004bc7e4ef7b576bb510cfbb6c6	4.2 KiB	Description of the data package.

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Keywords

Quantum ESPRESSO Wannier functions two-dimensional spin Hall effect electron-phonon coupling