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<p>The double perovskites Rb<sub>2</sub>SnBr<sub>6</sub> and Rb<sub>2</sub>SnI<sub>6</sub> have shown limited stability and weak photovoltaic performance. To address this, we investigate mixed-halide compounds Rb<sub>2</sub>Sn(Br<sub>1−<i>u</i></sub>I<sub><i>u</i></sub>)<sub>6</sub> (<i>u</i> = 0.25, 0.33, 0.42, 0.5) to enhance their optoelectronic properties for photovoltaic applications. Using density functional theory (DFT) calculations with the full-potential linearized augmented plane wave (FP-LAPW) method and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential, we examine their structural properties, electronic, and optical characteristics. The calculated bandgaps range from 1.24&#xa0;eV to 1.74&#xa0;eV, and the absorption coefficients reach values on the order of 10<sup>5</sup>&#xa0;cm<sup>−1</sup>, indicating strong light-harvesting capabilities. Hirshfeld surface analysis confirms the structural stability upon substitution of Br<sup>−</sup> by I<sup>−</sup>. By integrating highly absorbing Rb<sub>2</sub>Sn(Br<sub>1−<i>u</i></sub>I<sub><i>u</i></sub>)<sub>6</sub> compounds into a suitably designed photovoltaic structure with optimized electron transport layer (ETL) and hole transport layer (HTL), the AZO/CdS/Rb<sub>2</sub>Sn(Br<sub>1−<i>u</i></sub>I<sub><i>u</i></sub>)<sub>6</sub>/Cu<sub>2</sub>O/Ni solar cell was investigated using SCAPS-1D simulation. The Rb<sub>2</sub>SnBr<sub>3</sub>I<sub>3</sub> absorber exhibits excellent optoelectronic properties, enabling a power conversion efficiency of up to 36% under optimized conditions. Device performance is strongly governed by absorber thickness and carrier concentration, with optimal results obtained for moderate thicknesses and relatively high doping levels. The use of Cu<sub>2</sub>O as the hole transport layer significantly improves charge extraction and reduces recombination losses. Thermal analysis further indicates that elevated temperatures lead to performance degradation due to enhanced nonradiative recombination and reduced open-circuit voltage. Overall, the proposed architecture demonstrates strong potential for efficient, stable, and environmentally friendly photovoltaic applications.</p>

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High-Efficiency Ecofriendly Lead-Free Solar Cells Based on Rb2Sn(Br1−uIu)6 Double Perovskites Incorporating Cu2O as a Hole-Transport Layer: An Ab Initio DFT Study

  • 期刊论文

  • 发表日期：

    2026年6月21日

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  • A. El Rharib,
  • Y. Lazrag,
  • A. Matine,
  • M. Hlal,
  • A. Laghdas,
  • A. Amine,
  • Y. Mir,
  • M. Zazoui

摘要

The double perovskites Rb2SnBr6 and Rb2SnI6 have shown limited stability and weak photovoltaic performance. To address this, we investigate mixed-halide compounds Rb2Sn(Br1−uIu)6 (u = 0.25, 0.33, 0.42, 0.5) to enhance their optoelectronic properties for photovoltaic applications. Using density functional theory (DFT) calculations with the full-potential linearized augmented plane wave (FP-LAPW) method and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential, we examine their structural properties, electronic, and optical characteristics. The calculated bandgaps range from 1.24 eV to 1.74 eV, and the absorption coefficients reach values on the order of 105 cm−1, indicating strong light-harvesting capabilities. Hirshfeld surface analysis confirms the structural stability upon substitution of Br− by I−. By integrating highly absorbing Rb2Sn(Br1−uIu)6 compounds into a suitably designed photovoltaic structure with optimized electron transport layer (ETL) and hole transport layer (HTL), the AZO/CdS/Rb2Sn(Br1−uIu)6/Cu2O/Ni solar cell was investigated using SCAPS-1D simulation. The Rb2SnBr3I3 absorber exhibits excellent optoelectronic properties, enabling a power conversion efficiency of up to 36% under optimized conditions. Device performance is strongly governed by absorber thickness and carrier concentration, with optimal results obtained for moderate thicknesses and relatively high doping levels. The use of Cu2O as the hole transport layer significantly improves charge extraction and reduces recombination losses. Thermal analysis further indicates that elevated temperatures lead to performance degradation due to enhanced nonradiative recombination and reduced open-circuit voltage. Overall, the proposed architecture demonstrates strong potential for efficient, stable, and environmentally friendly photovoltaic applications.