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<p>To clarify Rashba spin–orbit coupling (SOC), electronic structure, thermoelectric properties, six square/octagon (s/o) Bi-Sb isomer monolayers (labeled I–VI) are investigated using first-principles calculations combined with Boltzmann transport theory. Results reveal that Rashba spin-splitting is observed in five of these isomers due to broken inversion symmetry. Isomer III exhibits the strongest Rashba effect among the six s/o Bi-Sb isomer monolayers, while Isomer II has the largest figure of merit owing to lower lattice thermal conductivity and moderately larger bandgap. These insights provide an in-depth understanding of the regulation of the thermoelectric properties of isomer monolayers via Rashba SOC.</p>

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Rashba Spin–Orbit Coupling Effect and Thermoelectric Properties of Square/Octagon Bi-Sb Isomer Monolayers

  • 期刊论文

  • 发表日期：

    2026年4月15日

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  • C. Y. Wu,
  • Z. C. Xia,
  • Q. Z. Li,
  • J. C. Han

摘要

To clarify Rashba spin–orbit coupling (SOC), electronic structure, thermoelectric properties, six square/octagon (s/o) Bi-Sb isomer monolayers (labeled I–VI) are investigated using first-principles calculations combined with Boltzmann transport theory. Results reveal that Rashba spin-splitting is observed in five of these isomers due to broken inversion symmetry. Isomer III exhibits the strongest Rashba effect among the six s/o Bi-Sb isomer monolayers, while Isomer II has the largest figure of merit owing to lower lattice thermal conductivity and moderately larger bandgap. These insights provide an in-depth understanding of the regulation of the thermoelectric properties of isomer monolayers via Rashba SOC.