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<p>This study explores the structural, electronic, elastic, vibrational, optical, and thermoelectric properties of yttrium-based half-Heusler alloys XYC (X = K, Rb, Cs). Formation energy calculations and phonon dispersion analysis validate the thermodynamic stability of all the compounds investigated, highlighting their cubic symmetry and dynamic stability. Electronic band structure analysis reveals direct semiconducting band gaps of 0.80 eV (KYC), 0.68 eV (RbYC), and 0.51 eV (CsYC). Optical investigations show strong absorption in the UV–visible range, with prominent peaks at 2.06, 5.36, 6.20, and 6.85 eV, highlighting their potential for applications in photovoltaic and UV-protection technologies. Thermoelectric evaluations demonstrate low κ/σ ratios (~ 10<sup>−5</sup>), suggesting favorable electrical conductivity and reduced thermal losses. The calculated figure of merit ranges from 0.12 to 0.50 for KYC, from 0.61 to 0.70 for RbYC, and from 1.14 to 1.20 for CsYC over a temperature range of 300 to 1000 K, confirming their potential for high-performance thermoelectric applications across a wide temperature range.</p>

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Unveiling the structural, vibrational, elastic, optoelectronic and thermoelectric characteristics of alkali-yttrium based half-Heusler alloys XYC (X = K, Rb, Cs)

  • 期刊论文

  • 发表日期：

    2026年2月3日

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  • B. Achir,
  • F. Bendahma,
  • N. Mehtougui,
  • M. Mana,
  • S. Bentata,
  • N. Benderdouche,
  • A. Righi,
  • T. Lantri

摘要

This study explores the structural, electronic, elastic, vibrational, optical, and thermoelectric properties of yttrium-based half-Heusler alloys XYC (X = K, Rb, Cs). Formation energy calculations and phonon dispersion analysis validate the thermodynamic stability of all the compounds investigated, highlighting their cubic symmetry and dynamic stability. Electronic band structure analysis reveals direct semiconducting band gaps of 0.80 eV (KYC), 0.68 eV (RbYC), and 0.51 eV (CsYC). Optical investigations show strong absorption in the UV–visible range, with prominent peaks at 2.06, 5.36, 6.20, and 6.85 eV, highlighting their potential for applications in photovoltaic and UV-protection technologies. Thermoelectric evaluations demonstrate low κ/σ ratios (~ 10−5), suggesting favorable electrical conductivity and reduced thermal losses. The calculated figure of merit ranges from 0.12 to 0.50 for KYC, from 0.61 to 0.70 for RbYC, and from 1.14 to 1.20 for CsYC over a temperature range of 300 to 1000 K, confirming their potential for high-performance thermoelectric applications across a wide temperature range.