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<p>Pressure-induced tuning of thermoelectric properties has recently attracted substantial interest in developing highly efficient thermoelectric materials to facilitate widespread applications. We investigate the pressure dependence of the anisotropic thermoelectric properties of the SbBiTe<sub>3</sub>/(Sb<sub>2</sub>Te<sub>3</sub>)<sub>2</sub> superlattice using first-principles electronic structure calculations within the framework of density functional theory and the semi-classical Boltzmann’s transport equation. The Seebeck coefficient (<i>S</i>) and thermoelectric power factor (<i>PF</i>) are calculated under hydrostatic pressure up to 3&#xa0;GPa for varying doping types, carrier concentrations, and temperatures. We find that p-type doping and an in-plane transport direction are favored for higher thermoelectric <i>PF</i>. For p-type doping at room temperature, <i>S</i> increases with pressure, reaching a maximum at 1.6&#xa0;GPa. In comparison, an intricate interplay between S and electrical conductivity yields the maximum thermoelectric PF at 2.4&#xa0;GPa, indicating a 19% enhancement induced by pressure. The pressure dependence of the transport property is attributed to band-gap reduction and the valence-band convergence induced by pressure. Our results suggest that hydrostatic pressure presents a promising strategy for enhancing thermoelectric efficiency, providing valuable insights into optimizing the carrier concentration and temperature.</p>

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Pressure dependence of anisotropic thermoelectric property and electronic structure of SbBiTe3/(Sb2Te3)2 superlattice

  • 期刊论文

  • 发表日期：

    2026年1月14日

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  • Tran Van Quang,
  • Miyoung Kim

摘要

Pressure-induced tuning of thermoelectric properties has recently attracted substantial interest in developing highly efficient thermoelectric materials to facilitate widespread applications. We investigate the pressure dependence of the anisotropic thermoelectric properties of the SbBiTe3/(Sb2Te3)2 superlattice using first-principles electronic structure calculations within the framework of density functional theory and the semi-classical Boltzmann’s transport equation. The Seebeck coefficient (S) and thermoelectric power factor (PF) are calculated under hydrostatic pressure up to 3 GPa for varying doping types, carrier concentrations, and temperatures. We find that p-type doping and an in-plane transport direction are favored for higher thermoelectric PF. For p-type doping at room temperature, S increases with pressure, reaching a maximum at 1.6 GPa. In comparison, an intricate interplay between S and electrical conductivity yields the maximum thermoelectric PF at 2.4 GPa, indicating a 19% enhancement induced by pressure. The pressure dependence of the transport property is attributed to band-gap reduction and the valence-band convergence induced by pressure. Our results suggest that hydrostatic pressure presents a promising strategy for enhancing thermoelectric efficiency, providing valuable insights into optimizing the carrier concentration and temperature.