Superior electron transport in the single-crystalline TiCoSb-based half-Heuslers

Sheng Ye, Shizhen Zhi, Xiaojing Ma, Xin Bao, Peng Zhao, Jinxuan Cheng, Sichen Duan, Chenhao Lin, Zuoxu Wu, Shanquan Chen, Jiamin Qiu, Li Yin, Xuanhe Zhang, Yifan Zhou, Feng Jiang, Zuhuang Chen, Feng Cao, Yuhao Fu (), Qian Zhang () and Jun Mao ()
Additional contact information
Sheng Ye: Harbin Institute of Technology (Shenzhen)
Shizhen Zhi: Harbin Institute of Technology (Shenzhen)
Xiaojing Ma: Harbin Institute of Technology (Shenzhen)
Xin Bao: Harbin Institute of Technology (Shenzhen)
Peng Zhao: Harbin Institute of Technology (Shenzhen)
Jinxuan Cheng: Harbin Institute of Technology (Shenzhen)
Sichen Duan: Harbin Institute of Technology (Shenzhen)
Chenhao Lin: Harbin Institute of Technology (Shenzhen)
Zuoxu Wu: Harbin Institute of Technology (Shenzhen)
Shanquan Chen: Harbin Institute of Technology (Shenzhen)
Jiamin Qiu: Harbin Institute of Technology (Shenzhen)
Li Yin: Harbin Institute of Technology (Shenzhen)
Xuanhe Zhang: Harbin Institute of Technology (Shenzhen)
Yifan Zhou: Harbin Institute of Technology (Shenzhen)
Feng Jiang: Harbin Institute of Technology (Shenzhen)
Zuhuang Chen: Harbin Institute of Technology (Shenzhen)
Feng Cao: Harbin Institute of Technology (Shenzhen)
Yuhao Fu: Jilin University
Qian Zhang: Harbin Institute of Technology (Shenzhen)
Jun Mao: Harbin Institute of Technology (Shenzhen)

Nature Communications, 2025, vol. 16, issue 1, 1-10

Abstract: Abstract Half-Heuslers emerged as promising candidates for medium- and high-temperature thermoelectric power generation. However, polycrystalline half-Heuslers inevitably suffer from the defect-dominated scattering of electrons that greatly limits the optimization of their electronic properties. Herein, high-quality TiCoSb-based single-crystals with a dimension above 1 cm have been obtained. Benefitting from the improved electron mobility, an average power factor of ~37 μW cm−1 K−2 in the temperature range between 307 and 973 K has been realized in the n-type single-crystalline Ti1-xNbxCoSb. In addition, Hf alloying results in the expansion of the weighted scattering phase space and enhances the anharmonic scattering rate, thereby effectively suppressing the lattice thermal conductivity. Eventually, co-doping of Nb/Ta and alloying of Hf effectively elevate the thermoelectric performance of TiCoSb single crystal, and a peak zT above 1.0 has been realized, which outperforms the previously reported polycrystalline (Ti, Zr, Hf)CoSb-based and ZrCoBi-based materials. Importantly, a single leg of TiCoSb-based single crystals exhibits a heat-to-electricity energy conversive efficiency of ~10.2% at a temperature difference of 700 K. Here, our findings reveal the promise of TiCoSb-based single crystals for thermoelectric power generation, and can potentially guide the future explorations of other single-crystalline half-Heuslers.

Date: 2025
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DOI: 10.1038/s41467-025-56961-0

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