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<p>Cesium-based perovskites are emerging optoelectronic materials that offer high thermal and structural stability while also serving as non-toxic alternatives to lead-based perovskites. We have scrutinized the physical properties of Cs<sub>2</sub>XAuF<sub>6</sub> (X = Al, Ga) by using first principles analysis. The mBJ is employed to treat the electron–ion interaction. Volume optimization curves and lattice optimized parameters are obtained via Birch’s equation of state. The computed elastic constants for Cs<sub>2</sub>XAuF<sub>6</sub> (X = Al, Ga) obey Born’s stability criteria. The analyzed hardness factor for both studied halides signifies materials’ higher endurance to external indentation. The computed Debye and melting temperatures elaborate that these materials are of great importance in high temperature applications. The electronic attributes revealed direct bandgaps of 3.51&#xa0;eV and 2.92&#xa0;eV for Cs<sub>2</sub>AlAuF<sub>6</sub> and Cs<sub>2</sub>GaAuF<sub>6</sub>. The optical analysis of the studied halides signifies that these materials are effective for UV-based optoelectronics. The BoltzTraP code is exercised to determine the electronic transport properties for Cs<sub>2</sub>XAuF<sub>6</sub> (X = Al, Ga). High ZT values of these two compounds elaborate their significance in the thermoelectric devices.</p>

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A first-principles investigation on the structural, optoelectronic, mechanical and thermoelectric properties of double Cs2XAuF6 (X = Al, Ga) perovskites for green energies

  • 期刊论文

  • 发表日期：

    2025年8月20日

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  • Muhammad Jamil,
  • Junaid Munir,
  • Quratul Ain,
  • Abdullah Ahmed Ali Ahmed,
  • Saif M. H. Qaid,
  • Abdullah S. Aldwayyan

摘要

Cesium-based perovskites are emerging optoelectronic materials that offer high thermal and structural stability while also serving as non-toxic alternatives to lead-based perovskites. We have scrutinized the physical properties of Cs2XAuF6 (X = Al, Ga) by using first principles analysis. The mBJ is employed to treat the electron–ion interaction. Volume optimization curves and lattice optimized parameters are obtained via Birch’s equation of state. The computed elastic constants for Cs2XAuF6 (X = Al, Ga) obey Born’s stability criteria. The analyzed hardness factor for both studied halides signifies materials’ higher endurance to external indentation. The computed Debye and melting temperatures elaborate that these materials are of great importance in high temperature applications. The electronic attributes revealed direct bandgaps of 3.51 eV and 2.92 eV for Cs2AlAuF6 and Cs2GaAuF6. The optical analysis of the studied halides signifies that these materials are effective for UV-based optoelectronics. The BoltzTraP code is exercised to determine the electronic transport properties for Cs2XAuF6 (X = Al, Ga). High ZT values of these two compounds elaborate their significance in the thermoelectric devices.