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<p>Researchers across the globe can create semiconducting nanomaterials to meet their desired standards for energy-related uses with the help of bandgap optimization. In this regard, the current study examines the dependence of the perovskite A<sub>2</sub>BaMoO<sub>6</sub> (A = Li, K, and Cs) substance on the DFT (CASTEP) code employing GGA-PBE estimates. The A<sub>2</sub>BaMoO<sub>6</sub> substances have a cubic configuration with 40.0&#xa0;atoms per unit cell and space group 225 (Fm3m). The formation energy (-424.405, -513.043, -478.602) eV/atom&#xa0;and tolerance factor (0.64, 0.83, 0.92)&#xa0;of A<sub>2</sub>BaMoO<sub>6</sub> are&#xa0;confirming the structural and thermal durability. The electronic characteristics revealed that the bandgaps of the substances A<sub>2</sub>BaMoO<sub>6</sub> with elemental replacements are 2.58, 2.68, and 2.67&#xa0;eV. Born stability, Pugh's ratio (3.65, 2.32, 1.85), Poison’s ratio (0.37, 0.31, 0.27), and modulus (G, E, B) GPa criteria indicate that A<sub>2</sub>BaMoO<sub>6</sub> is hard, ductile, and durable. The substances, such as A<sub>2</sub>BaMoO<sub>6</sub>'s thermodynamic properties, such as compressibility and sound velocity, are also examined. The transitions in optical properties of the substances are analyzed using their hypothetical dielectric function, loss function, absorption, conductivity, and reflectivity. The substance's optical characteristics evolved from the ultraviolet to the visible spectrum, indicating that it takes in and releases light at greater energy due to its bandgap, making it suitable for electronic and photocatalytic components and solar energy devices. The aforementioned substances can be beneficial in applications involving photocatalytic processes because they affect electrical and additional features. The results indicate that A<sub>2</sub>BaMoO<sub>6</sub> is suitable for water degradation and photocatalytic technologies.</p>

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First-principles quantum mechanical calculations of physical characteristics of oxides perovskite A2BaMoO6 (A = Li, K, and Cs) materials for efficient photocatalytic technological applications

  • 期刊论文

  • 发表日期：

    2026年6月14日

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  • Muhammad Khuram Shahzad,
  • Rashid Ali Laghari,
  • Shoukat Hussain,
  • Ghulam Abbas Ashraf,
  • Yedluri Anil Kumar,
  • Doniyor Jumanazarov,
  • Dilshod Raupov,
  • Vineet Tirth,
  • Mostafa A. H. Abdelmohimen,
  • Ahlem Guesmi

摘要

Researchers across the globe can create semiconducting nanomaterials to meet their desired standards for energy-related uses with the help of bandgap optimization. In this regard, the current study examines the dependence of the perovskite A2BaMoO6 (A = Li, K, and Cs) substance on the DFT (CASTEP) code employing GGA-PBE estimates. The A2BaMoO6 substances have a cubic configuration with 40.0 atoms per unit cell and space group 225 (Fm3m). The formation energy (-424.405, -513.043, -478.602) eV/atom and tolerance factor (0.64, 0.83, 0.92) of A2BaMoO6 are confirming the structural and thermal durability. The electronic characteristics revealed that the bandgaps of the substances A2BaMoO6 with elemental replacements are 2.58, 2.68, and 2.67 eV. Born stability, Pugh's ratio (3.65, 2.32, 1.85), Poison’s ratio (0.37, 0.31, 0.27), and modulus (G, E, B) GPa criteria indicate that A2BaMoO6 is hard, ductile, and durable. The substances, such as A2BaMoO6's thermodynamic properties, such as compressibility and sound velocity, are also examined. The transitions in optical properties of the substances are analyzed using their hypothetical dielectric function, loss function, absorption, conductivity, and reflectivity. The substance's optical characteristics evolved from the ultraviolet to the visible spectrum, indicating that it takes in and releases light at greater energy due to its bandgap, making it suitable for electronic and photocatalytic components and solar energy devices. The aforementioned substances can be beneficial in applications involving photocatalytic processes because they affect electrical and additional features. The results indicate that A2BaMoO6 is suitable for water degradation and photocatalytic technologies.