Scholarlink

<p>Using first-principles density functional theory with the modified Becke-Johnson potential, this study computationally investigates the properties of ternary chalcopyrite semiconductors GaAuS₂, GaAuSe₂, and GaAuTe₂. These chalcogen-substituted compounds exhibit tunable electronic band structures featuring direct bandgaps of 1.063&#xa0;eV, 0.986&#xa0;eV, and 1.403&#xa0;eV, respectively, positioning them as promising candidates for optoelectronic and thermoelectric applications. Detailed analyses of density of states, optical spectra, and thermoelectric transport uncover complex orbital interactions and chalcogen-specific effects: GaAuSe₂ delivers superior thermoelectric performance via a high Seebeck coefficient, GaAuS₂ shows enhanced electrical conductivity and power factor, and GaAuTe₂ benefits from low thermal conductivity for greater efficiency. Optical responses over 0–14&#xa0;eV suggest suitability for UV shielding and visible-light optoelectronics. 3.6. Mechanical-property analysis confirms ductility alongside progressively decreasing elastic moduli from GaAuS₂ to GaAuTe₂, facilitating flexible device fabrication. This comprehensive work deepens understanding of these materials and informs their optimization for energy harvesting and conversion technologies.</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

First-principles investigation of the structural, electronic, optical, thermoelectric, and mechanical properties of GaAuX₂ (X = S, Se, Te) chalcopyrite semiconductors

  • 期刊论文

  • 发表日期：

    2026年6月23日

查看全文
  • Pervaiz Ahmad,
  • Faiq Umar,
  • Sikander Azam,
  • Gulzar Khan,
  • Awais Khalid,
  • Fawad Ali Shah

摘要

Using first-principles density functional theory with the modified Becke-Johnson potential, this study computationally investigates the properties of ternary chalcopyrite semiconductors GaAuS₂, GaAuSe₂, and GaAuTe₂. These chalcogen-substituted compounds exhibit tunable electronic band structures featuring direct bandgaps of 1.063 eV, 0.986 eV, and 1.403 eV, respectively, positioning them as promising candidates for optoelectronic and thermoelectric applications. Detailed analyses of density of states, optical spectra, and thermoelectric transport uncover complex orbital interactions and chalcogen-specific effects: GaAuSe₂ delivers superior thermoelectric performance via a high Seebeck coefficient, GaAuS₂ shows enhanced electrical conductivity and power factor, and GaAuTe₂ benefits from low thermal conductivity for greater efficiency. Optical responses over 0–14 eV suggest suitability for UV shielding and visible-light optoelectronics. 3.6. Mechanical-property analysis confirms ductility alongside progressively decreasing elastic moduli from GaAuS₂ to GaAuTe₂, facilitating flexible device fabrication. This comprehensive work deepens understanding of these materials and informs their optimization for energy harvesting and conversion technologies.