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<p>This study presents a unique combination of halides K<sub>2</sub>AuAlCl<sub>6</sub> and K<sub>2</sub>AuAlBr<sub>6</sub> as prospective semiconductors for environmentally friendly and sustainable energy-extracting applications. The functional properties of K<sub>2</sub>AuAlCl<sub>6</sub> and K<sub>2</sub>AuAlBr<sub>6</sub> are analyzed using a framework based on first principles. The proposed semiconductors successfully fulfilled the stability constraints for volume changes, projected tolerance factor, and formation energy. The mechanical properties were evaluated to ascertain the material’s suitability to be feasible for device manufacturing. The Pugh’s and Poisson’s ratios have signified that the ductile features are suitable for flexible devices. The direct band gaps are exhibited, with values of 1.94&#xa0;eV for K<sub>2</sub>AuAlCl<sub>6</sub> and 0.91&#xa0;eV for K<sub>2</sub>AuAlBr<sub>6</sub>. The dielectric constant values have been calculated to improve the comprehension of transitions induced by light exposure in the compounds. The static dielectric constant values of 2.88 and 3.44 and absorption edge in the visible region report that K<sub>2</sub>AuAlCl<sub>6</sub> and K<sub>2</sub>AuAlBr<sub>6</sub> are suitable solar cell candidates. The thermal transport characteristics of K<sub>2</sub>AuAlCl<sub>6</sub> and K<sub>2</sub>AuAlBr<sub>6</sub> are computed to figure out the influence of temperature utilizing the BoltzTraP code based on Classical Boltzmann theory. The higher and comparable ZT value of 0.72 K<sub>2</sub>AuAlCl<sub>6</sub> and K<sub>2</sub>AuAlBr<sub>6</sub> indicates their thermal energy conversion potential. The analyzed materials exhibit significant potential for application in contemporary power conversion technological advances, where their stability, optical, and transport properties might be harnessed to develop superior devices in the future.</p>

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First Principles Investigation of Optoelectronic and Thermoelectric Functionality of Double Perovskites K2AuAlX6 (X = Cl or Br) for Energy Conversion Applications

  • 期刊论文

  • 发表日期：

    2025年6月6日

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  • Murefah Mana Al-Anazy,
  • M. Zaman,
  • Ahmad Ayyaz,
  • Majed Y. Almashnowi,
  • Imed Boukhris,
  • Q. Mahmood,
  • S. Bouzgarrou,
  • M. S. Al-Buriahi

摘要

This study presents a unique combination of halides K2AuAlCl6 and K2AuAlBr6 as prospective semiconductors for environmentally friendly and sustainable energy-extracting applications. The functional properties of K2AuAlCl6 and K2AuAlBr6 are analyzed using a framework based on first principles. The proposed semiconductors successfully fulfilled the stability constraints for volume changes, projected tolerance factor, and formation energy. The mechanical properties were evaluated to ascertain the material’s suitability to be feasible for device manufacturing. The Pugh’s and Poisson’s ratios have signified that the ductile features are suitable for flexible devices. The direct band gaps are exhibited, with values of 1.94 eV for K2AuAlCl6 and 0.91 eV for K2AuAlBr6. The dielectric constant values have been calculated to improve the comprehension of transitions induced by light exposure in the compounds. The static dielectric constant values of 2.88 and 3.44 and absorption edge in the visible region report that K2AuAlCl6 and K2AuAlBr6 are suitable solar cell candidates. The thermal transport characteristics of K2AuAlCl6 and K2AuAlBr6 are computed to figure out the influence of temperature utilizing the BoltzTraP code based on Classical Boltzmann theory. The higher and comparable ZT value of 0.72 K2AuAlCl6 and K2AuAlBr6 indicates their thermal energy conversion potential. The analyzed materials exhibit significant potential for application in contemporary power conversion technological advances, where their stability, optical, and transport properties might be harnessed to develop superior devices in the future.