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<p>This study investigates quaternary Heusler compounds BeZrCoX (X = B, Al, Ga, In) as potential advanced materials that integrate semiconducting, mechanical, and thermoelectric functionalities. Their tunable electronic properties make them attractive candidates for diverse applications in optoelectronics, energy conversion, and sensing technologies. Band structure analyses reveal indirect bandgaps between 0.152 and 0.239&#xa0;eV, thereby confirming their semiconducting nature. The optical response, characterized by high absorption coefficients, complex dielectric behavior, and favorable energy loss profiles, underscores their suitability for applications in medical diagnostics, telecommunications, and imaging systems. Mechanically, the compounds exhibit high elastic moduli and ductility, with bulk moduli ranging from 113 to 149 GPa and Poisson’s ratios indicative of mechanical robustness. Thermoelectric assessments yield figures of merit (<i>ZT</i>) up to 0.37 at room temperature, suggesting their potential as efficient materials for energy harvesting. BeZrCoX alloys emerge as excellent candidates for future integration into thermoelectric and optoelectronic devices.</p> Graphical abstract

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DFT investigation of the physical behavior, mechanical strength, and UV-sensitive optical response of BeZrCoX (X = B, Al, Ga, In) Heusler alloys, with thermoelectric insights

  • 期刊论文

  • 发表日期：

    2026年1月16日

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  • Sara Aichouni,
  • Ahmed Boucherdoud,
  • Abdelkarim Seghier,
  • Meriem Bendjelloul,
  • Abdelkader Mostefa,
  • Smain Mesbah,
  • El Hadj Elandaloussi

摘要

This study investigates quaternary Heusler compounds BeZrCoX (X = B, Al, Ga, In) as potential advanced materials that integrate semiconducting, mechanical, and thermoelectric functionalities. Their tunable electronic properties make them attractive candidates for diverse applications in optoelectronics, energy conversion, and sensing technologies. Band structure analyses reveal indirect bandgaps between 0.152 and 0.239 eV, thereby confirming their semiconducting nature. The optical response, characterized by high absorption coefficients, complex dielectric behavior, and favorable energy loss profiles, underscores their suitability for applications in medical diagnostics, telecommunications, and imaging systems. Mechanically, the compounds exhibit high elastic moduli and ductility, with bulk moduli ranging from 113 to 149 GPa and Poisson’s ratios indicative of mechanical robustness. Thermoelectric assessments yield figures of merit (ZT) up to 0.37 at room temperature, suggesting their potential as efficient materials for energy harvesting. BeZrCoX alloys emerge as excellent candidates for future integration into thermoelectric and optoelectronic devices.

Graphical abstract