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Abstract <p>CaM(M&#xa0;=&#xa0;Cu, Ag)Sb Zintl-phase compounds have ignited tremendous research activities due to their promising thermoelectric properties. In this work, a series of CaCu<sub>1−<i>x</i></sub>Ag<sub><i>x</i></sub>Sb (x&#xa0;=&#xa0;0, 0.2, 0.4, 0.6, 0.7, 0.8, 0.9, 1) samples have been synthesized and investigated. The continuous structure transition from the hexagonal CaCuSb to the orthorhombic CaAgSb is characterized&#xa0;as the composition regulation on Cu/Ag ratios. Lattice bonding hardens and the electrical band structure changes as a result of this transition. The lattice thermal conductivity of CaCu<sub>0.2</sub>Ag<sub>0.8</sub>Sb, which benefitted from the structure transition, showed a minimum value of 1.05&#xa0;W&#xa0;m<sup>−1</sup>&#xa0;K<sup>−1</sup> at 323&#xa0;K. At the same time, the Seebeck coefficient was improved as a result of the rise in effective mass. The findings show that the CaMSb compounds have flexible structural tunability for thermoelectric applications if the hole concentration can be further optimized.</p> Graphical Abstract <p></p>

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Structure Evolution in CaCu1−xAgxSb (x = 0 − 1) Zintl-Phase Thermoelectric Materials

  • 期刊论文

  • 发表日期：

    2025年7月18日

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  • Tianhao Dong,
  • Yongpeng Cui,
  • Lianghuan Wei,
  • Shengjie Zhu,
  • Jianxiao Si

摘要

Abstract

CaM(M = Cu, Ag)Sb Zintl-phase compounds have ignited tremendous research activities due to their promising thermoelectric properties. In this work, a series of CaCu1−xAgxSb (x = 0, 0.2, 0.4, 0.6, 0.7, 0.8, 0.9, 1) samples have been synthesized and investigated. The continuous structure transition from the hexagonal CaCuSb to the orthorhombic CaAgSb is characterized as the composition regulation on Cu/Ag ratios. Lattice bonding hardens and the electrical band structure changes as a result of this transition. The lattice thermal conductivity of CaCu0.2Ag0.8Sb, which benefitted from the structure transition, showed a minimum value of 1.05 W m−1 K−1 at 323 K. At the same time, the Seebeck coefficient was improved as a result of the rise in effective mass. The findings show that the CaMSb compounds have flexible structural tunability for thermoelectric applications if the hole concentration can be further optimized.

Graphical Abstract