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<p>Layered Mg<sub>3</sub>Bi<sub>2</sub> stands out as an environmentally friendly and resource-rich thermoelectric material of interest for medium and low-temperature applications. However, its intrinsic narrow bandgap and relatively low Seebeck coefficient limit its thermoelectric performance. This study uses first-principles calculations to systematically assess the electronic structure, mechanical properties, and thermoelectric transport properties of both undoped and doped systems. The results indicate that Sc/Y-doped Mg₃Bi₂ satisfies the conditions for dynamic, thermodynamic, and mechanical stability, and its electronic electronic structure exhibits N-type semiconductor behavior. Meanwhile, the Sc-doped Mg₃Bi₂ exhibits enhanced plastic deformation performance and pronounced elastic anisotropy. Additionally, the N-type Sc-doped Mg₃Bi₂ demonstrates a higher Seebeck coefficient and lower lattice thermal conductivity, thereby improving the thermoelectric performance of Mg₃Bi₂. The N-type Sc-doped Mg₃Bi₂ exhibited a ZT value of 0.92 between 300 ~ 400&#xa0;K. In contrast, the N-type Y-doped Mg₃Bi₂ exhibited a ZT value of 0.74 between 600 ~ 700&#xa0;K. This study confirms that both Sc/Y doping effectively enhances the thermoelectric properties of Mg₃Bi₂, especially in the N-type Sc-doped Mg₃Bi₂ system, which exhibits promising ductility and thermoelectric properties, making it a candidate material for medium and low-temperature.</p>

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Electronic, mechanical, and thermoelectric properties of Mg3Bi2-based materials by rare earth elements doping

  • 期刊论文

  • 发表日期：

    2026年5月22日

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  • Shaorong Li,
  • Tongtong Tian,
  • Ruping Zhang,
  • You Xie,
  • Huaze Zhu,
  • Lin Zhang,
  • Chuhan Cao,
  • Huan Wu,
  • Wenzhi Shen,
  • Shengqiang Ma

摘要

Layered Mg3Bi2 stands out as an environmentally friendly and resource-rich thermoelectric material of interest for medium and low-temperature applications. However, its intrinsic narrow bandgap and relatively low Seebeck coefficient limit its thermoelectric performance. This study uses first-principles calculations to systematically assess the electronic structure, mechanical properties, and thermoelectric transport properties of both undoped and doped systems. The results indicate that Sc/Y-doped Mg₃Bi₂ satisfies the conditions for dynamic, thermodynamic, and mechanical stability, and its electronic electronic structure exhibits N-type semiconductor behavior. Meanwhile, the Sc-doped Mg₃Bi₂ exhibits enhanced plastic deformation performance and pronounced elastic anisotropy. Additionally, the N-type Sc-doped Mg₃Bi₂ demonstrates a higher Seebeck coefficient and lower lattice thermal conductivity, thereby improving the thermoelectric performance of Mg₃Bi₂. The N-type Sc-doped Mg₃Bi₂ exhibited a ZT value of 0.92 between 300 ~ 400 K. In contrast, the N-type Y-doped Mg₃Bi₂ exhibited a ZT value of 0.74 between 600 ~ 700 K. This study confirms that both Sc/Y doping effectively enhances the thermoelectric properties of Mg₃Bi₂, especially in the N-type Sc-doped Mg₃Bi₂ system, which exhibits promising ductility and thermoelectric properties, making it a candidate material for medium and low-temperature.