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<p>Solar energy is pivotal for sustainability, combating climate change, and improving energy security, as it harnesses the sun’s renewable power, reduces glasshouse gas emissions, and fosters economic growth. Cs<sub>2</sub>AgGaBr<sub>6</sub> double-perovskite photovoltaic materials are promising lead-free alternatives to traditional perovskite solar cells, offering enhanced stability and environmental benefits by eliminating toxic lead concerns. In this work, ab initio calculations were performed to predict the electronic and thermodynamic properties of the double perovskite Cs<sub>2</sub>AgGaBr<sub>6</sub> using the FPLAPW method implemented in the Wien2k software. Two approaches, GGA and LSDA-mBJ, were employed to account for exchange effects. The results reveal that Cs<sub>2</sub>AgGaBr<sub>6</sub> exhibits a direct energy gap in its electronic structure, with a value of 1.6&#xa0;eV obtained using the LSDA-mBJ method. This band gap positions Cs<sub>2</sub>AgGaBr<sub>6</sub> as a promising material for photovoltaic solar cells. Additionally, the study investigates the thermodynamic characteristics, including the effects of pressure variations. This investigation advances our comprehension of Cs<sub>2</sub>AgGaBr<sub>6</sub> electronic and thermodynamic characteristics, offering potential application insights.</p>

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Ab initio calculations of the electronic and thermodynamic properties of the lead-free Cs2AgGaBr6 double perovskite

  • 期刊论文

  • 发表日期：

    2025年2月17日

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  • A. Bouhmouche,
  • I. Rhrissi,
  • A. Jabar,
  • H. Lassri,
  • H. Lemziouka,
  • R. Moubah

摘要

Solar energy is pivotal for sustainability, combating climate change, and improving energy security, as it harnesses the sun’s renewable power, reduces glasshouse gas emissions, and fosters economic growth. Cs2AgGaBr6 double-perovskite photovoltaic materials are promising lead-free alternatives to traditional perovskite solar cells, offering enhanced stability and environmental benefits by eliminating toxic lead concerns. In this work, ab initio calculations were performed to predict the electronic and thermodynamic properties of the double perovskite Cs2AgGaBr6 using the FPLAPW method implemented in the Wien2k software. Two approaches, GGA and LSDA-mBJ, were employed to account for exchange effects. The results reveal that Cs2AgGaBr6 exhibits a direct energy gap in its electronic structure, with a value of 1.6 eV obtained using the LSDA-mBJ method. This band gap positions Cs2AgGaBr6 as a promising material for photovoltaic solar cells. Additionally, the study investigates the thermodynamic characteristics, including the effects of pressure variations. This investigation advances our comprehension of Cs2AgGaBr6 electronic and thermodynamic characteristics, offering potential application insights.