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The ground state properties and thermoelectric efficiency of X2CsBi (X = Li, Na, K, and Rb) Heusler alloys are investigated using the density functional theory and Boltzmann transport equation. For all compounds under study, the low values of lattice thermal conductivity кlat, which are below 2.5 Wm−1K−1 over the whole temperature range, are obtained. The room temperature values of кlat are calculated to be 1.4, 0.34, 0.68 and 0.52 Wm−1K−1 for Na2CsBi, K2CsBi, Li2CsBi, and Rb2CsBi, respectively. It is shown that the thermoelectric figure of merit ZT is predicted to be 0.44, 0.036, 0.015 and 1.05 for Li2CsBi, K2CsBi, Na2CsBi, and Rb2CsBi under appropriate p-type (hole) doping at room temperature. Large values of ZT make these alloys promising materials for thermoelectric applications at room temperature.

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Crystal Structures and Thermoelectric Properties of X2CsBi (X = Li, K, Na, Rb) Semiconductor Alloys

  • 会议论文

  • 发表日期：

    2025年

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  • Vasiliy Buchelnikov,
  • Vladimir Sokolovskiy,
  • Alexey Enenko,
  • Mariya Matyunina

摘要

The ground state properties and thermoelectric efficiency of X2CsBi (X = Li, Na, K, and Rb) Heusler alloys are investigated using the density functional theory and Boltzmann transport equation. For all compounds under study, the low values of lattice thermal conductivity кlat, which are below 2.5 Wm−1K−1 over the whole temperature range, are obtained. The room temperature values of кlat are calculated to be 1.4, 0.34, 0.68 and 0.52 Wm−1K−1 for Na2CsBi, K2CsBi, Li2CsBi, and Rb2CsBi, respectively. It is shown that the thermoelectric figure of merit ZT is predicted to be 0.44, 0.036, 0.015 and 1.05 for Li2CsBi, K2CsBi, Na2CsBi, and Rb2CsBi under appropriate p-type (hole) doping at room temperature. Large values of ZT make these alloys promising materials for thermoelectric applications at room temperature.