Scholarlink

Abstract <p>This study presents a comprehensive density functional theory (DFT) examination of CoHfSb and RhHfSb Heusler alloys, elucidating their structural, electronic, and thermoelectric properties. Utilizing Quantum ESPRESSO and Thermo_pw, optimized lattice constants reveal a semiconducting nature with computed band gap energies of 0.78 eV (CoHfSb) and 0.81 eV (RhHfSb). Exceptional thermoelectric performance is demonstrated through Figures of Merit (ZT) values: 0.74 (<i>n</i>-type) and 0.99 (<i>p</i>-type) for CoHfSb, and 0.78 (<i>n</i>-type) and 0.99 (<i>p</i>-type) for RhHfSb. Indirect band gaps are confirmed by non-aligned valence and conduction band edges. These findings underscore the significant potential of CoHfSb and RhHfSb for efficient thermoelectric applications, particularly in energy harvesting and power generation.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Structural, Electronic, and Thermoelectric of Half-Heusler Alloys XHfSb (X = Co and Rh) Using First Principles Calculations

  • 期刊论文

  • 发表日期：

    2026年2月16日

查看全文
  • K. D. Ajayi,
  • P. O. Adebambo,
  • J. O. Akinlami,
  • I. O. Olowookere,
  • M. O. Omeike

摘要

Abstract

This study presents a comprehensive density functional theory (DFT) examination of CoHfSb and RhHfSb Heusler alloys, elucidating their structural, electronic, and thermoelectric properties. Utilizing Quantum ESPRESSO and Thermo_pw, optimized lattice constants reveal a semiconducting nature with computed band gap energies of 0.78 eV (CoHfSb) and 0.81 eV (RhHfSb). Exceptional thermoelectric performance is demonstrated through Figures of Merit (ZT) values: 0.74 (n-type) and 0.99 (p-type) for CoHfSb, and 0.78 (n-type) and 0.99 (p-type) for RhHfSb. Indirect band gaps are confirmed by non-aligned valence and conduction band edges. These findings underscore the significant potential of CoHfSb and RhHfSb for efficient thermoelectric applications, particularly in energy harvesting and power generation.