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<p>Double-perovskite halides are emerging as a promising class of materials for renewable energy solutions, offering expectation in the search to address the global energy crisis. With their unique properties, they hold the potential to meet the key challenges in sustainable energy production, paving the way for a cleaner, more efficient future. Consequently, research on these halides may have applications in solar cell technologies. This study examined the physical properties of Cs<sub>2</sub>KAsA<sub>6</sub> (A = Cl, Br, and I) double perovskite halides via DFT calculations grounded in the FP-LAPW method for potential uses in renewable energy devices. The computed Goldschmidt tolerance factor and formation energy indicate that the investigated halides exhibit structural and thermodynamic stability in the cubic phase. The analysis of mechanical characteristics reveals that the measured Pugh and Poisson ratios indicate ductility. Furthermore, we employed TB-mBJ + GGA function to calculate bandgaps. We explored the bandgap properties of Cs<sub>2</sub>KAsCl<sub>6</sub> (E<sub>g</sub> = 4.2 eV), Cs<sub>2</sub>KAsBr<sub>6</sub> (E<sub>g</sub> = 3.42 eV), and Cs<sub>2</sub>KAsI<sub>6</sub> (E<sub>g</sub> = 2.75 eV) direct bandgap, Becke–Johnson (mBJ + GGA) potentials refining the bandgap values to align with experimental data. Our investigation into the optical characteristics of these halides, guided by their complex dielectric functions, reveals that they exhibit excellent light absorption across the UV-visible spectrum. These findings highlight the materials’ strong potential for efficient solar cell applications, positioning them as key candidates in the pursuit of advanced renewable energy technologies.</p>

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DFT Study on Elastic, Structural, and Optoelectronic Properties of Cs2KAsA6 (A = Cl, Br, I) Halide Double Perovskites: Potential for Green Energy Applications

  • 期刊论文

  • 发表日期：

    2025年4月15日

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  • Sohail Ahmad,
  • Muhammad Arif,
  • Shabir Ali,
  • Amjad A. Almunyif,
  • Muhammad Sanaullah Shah,
  • Afzal Khan,
  • Jing Feng

摘要

Double-perovskite halides are emerging as a promising class of materials for renewable energy solutions, offering expectation in the search to address the global energy crisis. With their unique properties, they hold the potential to meet the key challenges in sustainable energy production, paving the way for a cleaner, more efficient future. Consequently, research on these halides may have applications in solar cell technologies. This study examined the physical properties of Cs2KAsA6 (A = Cl, Br, and I) double perovskite halides via DFT calculations grounded in the FP-LAPW method for potential uses in renewable energy devices. The computed Goldschmidt tolerance factor and formation energy indicate that the investigated halides exhibit structural and thermodynamic stability in the cubic phase. The analysis of mechanical characteristics reveals that the measured Pugh and Poisson ratios indicate ductility. Furthermore, we employed TB-mBJ + GGA function to calculate bandgaps. We explored the bandgap properties of Cs2KAsCl6 (Eg = 4.2 eV), Cs2KAsBr6 (Eg = 3.42 eV), and Cs2KAsI6 (Eg = 2.75 eV) direct bandgap, Becke–Johnson (mBJ + GGA) potentials refining the bandgap values to align with experimental data. Our investigation into the optical characteristics of these halides, guided by their complex dielectric functions, reveals that they exhibit excellent light absorption across the UV-visible spectrum. These findings highlight the materials’ strong potential for efficient solar cell applications, positioning them as key candidates in the pursuit of advanced renewable energy technologies.