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<p>Half-Heusler (HH) materials exhibit exceptional magnetic and thermoelectric properties, making them highly suitable for spintronics, optoelectronics, and energy conversion applications. This study systematically investigates the structural, electronic, magnetic, optical, and thermoelectric properties of CuMnZ (Z = C, Si, Ge) using first-principles calculations. CuMnC is found dynamically and mechanically unstable, whereas CuMnSi and CuMnGe are stable, with direct bandgaps of 0.716&#xa0;eV and 0.874&#xa0;eV, respectively. Both materials exhibit strong p-d hybridization, high UV-visible optical absorption, and significant spin polarization, with a magnetic moment of 4.00 µ<sub>B</sub> per Mn atom. CuMnSi demonstrates superior mechanical stability, while CuMnGe achieves an outstanding thermoelectric of merit (zT = 3.11), attributed to its optimized electronic transport and suppressed thermal conductivity. These findings provide valuable insights into the multifunctional behavior of CuMn-based HH compounds, paving the way for future experimental realization and their integration into next-generation advanced electronic and energy devices. </p>

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First-principles study of CuMnZ (Z = C, Si, Ge) half-heusler properties for thermoelectric and spintronics applications: exploring tunable functionalities

  • 期刊论文

  • 发表日期：

    2026年3月30日

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  • Afrah Alzahrani,
  • Yahya Sandali,
  • Muhammad Sulaman

摘要

Half-Heusler (HH) materials exhibit exceptional magnetic and thermoelectric properties, making them highly suitable for spintronics, optoelectronics, and energy conversion applications. This study systematically investigates the structural, electronic, magnetic, optical, and thermoelectric properties of CuMnZ (Z = C, Si, Ge) using first-principles calculations. CuMnC is found dynamically and mechanically unstable, whereas CuMnSi and CuMnGe are stable, with direct bandgaps of 0.716 eV and 0.874 eV, respectively. Both materials exhibit strong p-d hybridization, high UV-visible optical absorption, and significant spin polarization, with a magnetic moment of 4.00 µB per Mn atom. CuMnSi demonstrates superior mechanical stability, while CuMnGe achieves an outstanding thermoelectric of merit (zT = 3.11), attributed to its optimized electronic transport and suppressed thermal conductivity. These findings provide valuable insights into the multifunctional behavior of CuMn-based HH compounds, paving the way for future experimental realization and their integration into next-generation advanced electronic and energy devices.