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<p>K<sub>2</sub>NaScI<sub>6</sub> is a promising double-perovskite semiconductor material due to its stability and light-absorption characteristics. The cubic crystal structure was found to meet the criteria for stability based on Goldschmidt tolerance factors between 0.80 and 1.00. Analysis of both the formation energy and elastic constants provided evidence for the structure’s stability from both energetic and mechanical perspectives. Optical properties measurements showed a direct bandgap of 1.99&#xa0;eV, well suited for absorbing visible light. A peak absorption coefficient of 1857&#xa0;cm<sup>−1</sup> was observed. Electrical conductivity of 28.71&#xa0;Ω&#xa0;cm indicates good charge transport. Solar cell simulation results for K<sub>2</sub>NaScI<sub>6</sub> devices produced a maximum power conversion efficiency of 24.4%. The fill factor reached 90%, demonstrating high-quality carrier extraction. These findings highlight the suitability of the material for use in high-efficiency perovskite photovoltaics. With its stability and strong optical absorption in the solar spectrum, K<sub>2</sub>NaScI<sub>6</sub> is a promising candidate for further development toward commercial applications</p>

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DFT Insights and Photovoltaic Performance of K₂NaScI₆ in Y/ZnO/TiO₂/K₂NaScI₆/Se Solar Cells

  • 期刊论文

  • 发表日期：

    2025年6月28日

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  • Djillali Bensaid,
  • Khadidja Atig,
  • Rachida Malaoui,
  • Mohammed Kheir Allah,
  • Dounia Ikram Sengra,
  • Bendouma Doumi,
  • Imad Khaled Bensafa,
  • Kaddour Bencherif

摘要

K2NaScI6 is a promising double-perovskite semiconductor material due to its stability and light-absorption characteristics. The cubic crystal structure was found to meet the criteria for stability based on Goldschmidt tolerance factors between 0.80 and 1.00. Analysis of both the formation energy and elastic constants provided evidence for the structure’s stability from both energetic and mechanical perspectives. Optical properties measurements showed a direct bandgap of 1.99 eV, well suited for absorbing visible light. A peak absorption coefficient of 1857 cm−1 was observed. Electrical conductivity of 28.71 Ω cm indicates good charge transport. Solar cell simulation results for K2NaScI6 devices produced a maximum power conversion efficiency of 24.4%. The fill factor reached 90%, demonstrating high-quality carrier extraction. These findings highlight the suitability of the material for use in high-efficiency perovskite photovoltaics. With its stability and strong optical absorption in the solar spectrum, K2NaScI6 is a promising candidate for further development toward commercial applications