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<p>Solar energy plays a crucial role in addressing serious environmental issues and meeting the growing demand for energy. Recently, significant attention has been directed towards the development of double B-cation halide perovskites, which hold promise for mitigating the toxicity and stability challenges associated with emerging lead-free halide-based solar absorber materials. In this study, we selected Rb<sub>2</sub>AgSbCl<sub>6</sub> as a model system and systematically investigated the electronic and optical properties of its Rb<sub>2</sub>AgSb(Cl<sub>1−x</sub>Br<sub>x</sub>)<sub>6</sub> alloys, where x = 0.25, 0.5, 0.75, and 1, using first-principles calculations. The calculated band gap energy of pure Rb<sub>2</sub>AgSbCl<sub>6</sub> is approximately 2.08 eV, as determined using the Tran-Blaha (TB)-modified Becke Johnson (mBJ) exchange potential, which aligns well with theoretical predictions. Upon substituting Br for Cl, the band gap decreases to 1.86 eV, 1.59 eV, 1.43 eV, and 1.34 eV for Br concentrations of 25, 50, 75, and 100%, respectively. This study demonstrates that Br substitution increases the effective hole and electron masses of the pure Rb<sub>2</sub>AgSbCl<sub>6</sub> compound. Furthermore, the optical analysis shows that Br substitution improves the optical properties of RbAgSbCl<sub>6</sub> by reducing transparency and enhancing the refractive index and absorption in the visible light region. SLME calculations also reveal that RbAgSb(Cl<sub>0.5</sub>Br<sub>0.5</sub>)<sub>6</sub> has a photoelectric conversion efficiency of 9.51%. Based on these results, we predict that the band gap and optical properties of the lead-free halide perovskiteRb<sub>2</sub>AgSbCl<sub>6</sub>can be effectively tuned by Br substitution.</p>

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High-throughput screening optimized Rb2AgSb(Cl1-xBrx)6 alloys electrical and optical characteristics for improved solar cell efficiency

  • 期刊论文

  • 发表日期：

    2025年1月9日

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  • S. Merah,
  • O. Sahnoun,
  • H. Riane,
  • I. E. Yahiaoui,
  • M. Sahnoun

摘要

Solar energy plays a crucial role in addressing serious environmental issues and meeting the growing demand for energy. Recently, significant attention has been directed towards the development of double B-cation halide perovskites, which hold promise for mitigating the toxicity and stability challenges associated with emerging lead-free halide-based solar absorber materials. In this study, we selected Rb2AgSbCl6 as a model system and systematically investigated the electronic and optical properties of its Rb2AgSb(Cl1−xBrx)6 alloys, where x = 0.25, 0.5, 0.75, and 1, using first-principles calculations. The calculated band gap energy of pure Rb2AgSbCl6 is approximately 2.08 eV, as determined using the Tran-Blaha (TB)-modified Becke Johnson (mBJ) exchange potential, which aligns well with theoretical predictions. Upon substituting Br for Cl, the band gap decreases to 1.86 eV, 1.59 eV, 1.43 eV, and 1.34 eV for Br concentrations of 25, 50, 75, and 100%, respectively. This study demonstrates that Br substitution increases the effective hole and electron masses of the pure Rb2AgSbCl6 compound. Furthermore, the optical analysis shows that Br substitution improves the optical properties of RbAgSbCl6 by reducing transparency and enhancing the refractive index and absorption in the visible light region. SLME calculations also reveal that RbAgSb(Cl0.5Br0.5)6 has a photoelectric conversion efficiency of 9.51%. Based on these results, we predict that the band gap and optical properties of the lead-free halide perovskiteRb2AgSbCl6can be effectively tuned by Br substitution.