<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Zhou, Jiaqi</dc:creator> <dc:creator>Poncé, Samuel</dc:creator> <dc:creator>Charlier, Jean-Christophe</dc:creator> <dc:date>2024-09-06</dc:date> <dc: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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2024.134</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:g7-pk</dc:identifier> <dc:identifier>mcid:2024.134</dc:identifier> <dc:identifier>oai:materialscloud.org:2138</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution Non Commercial Share Alike 4.0 International https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode</dc:rights> <dc:subject>Quantum ESPRESSO</dc:subject> <dc:subject>Wannier functions</dc:subject> <dc:subject>two-dimensional</dc:subject> <dc:subject>spin Hall effect</dc:subject> <dc:subject>electron-phonon coupling</dc:subject> <dc:title>Enhanced spin Hall ratio in two-dimensional semiconductors</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>