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<p>Motivated by the growing interest in lead-free halide double perovskites as environmentally friendly efficient solar cell materials, we systematically investigated the K<sub>2</sub>AgSbX<sub>6</sub> (X = F, Cl, Br, I) family using first principles calculation within the full-potential linearized augmented plane wave (FP-LAPW) framework.The materials exhibit semiconducting nature with tunable indirect band gaps that decrease progressively with X with 4.40&#xa0;eV for K<sub>2</sub>AgSbF<sub>6</sub>, 2.49&#xa0;eV for K<sub>2</sub>AgSbCl<sub>6</sub>, 1.83&#xa0;eV for K<sub>2</sub>AgSbBr<sub>6</sub> and 1.05&#xa0;eV for K<sub>2</sub>AgSbI<sub>6</sub>.Their optical spectra reveal enhanced visible light absorption of K<sub>2</sub>AgSbI<sub>6</sub>, followed by K<sub>2</sub>AgSbBr<sub>6</sub> making them suitable photovoltaic absorber layer. Based on their electronic and optical properties the solar cell performance of K<sub>2</sub>AgSbX<sub>6</sub> layer in FTO/TiO<sub>2</sub>/K<sub>2</sub>AgSbX<sub>6</sub>/Spiro-OMeTAD/Au configuration is evaluated using SCAPS-1D simulations with optimized absorber layer thickness and electron transport layer (ETL) and the hole transport layer (HTL). The highest theoretical power conversion efficiency of 29.65% is obtained for K<sub>2</sub>AgSbI<sub>6</sub> with SnO<sub>2</sub>/ Cu<sub>2</sub>O as the ETL / HTL, followed by 23.5% for K<sub>2</sub>AgSbBr<sub>6</sub> and 10.41% for K<sub>2</sub>AgSbCl<sub>6</sub>, whereas K<sub>2</sub>AgSbF<sub>6</sub> shows negligible efficiency (&lt; 1%) owing to its wide band gap and weak visible light absorption. These results provide the potential of halide double perovskite absorber layers for next-generation photovoltaic devices and provide the reference data for future experimental validation.</p>

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Insight into the lead-free halide double perovskite K2AgSbX6 for solar cell applications: a DFT and SCAPS-1D analysis

  • 期刊论文

  • 发表日期：

    2026年4月17日

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  • Smita Rai,
  • Joy Sarkar,
  • Mayukh Mazumdar,
  • Digvijay Kharga,
  • Prajwal Chettri,
  • B. Thapa,
  • A. Shankar

摘要

Motivated by the growing interest in lead-free halide double perovskites as environmentally friendly efficient solar cell materials, we systematically investigated the K2AgSbX6 (X = F, Cl, Br, I) family using first principles calculation within the full-potential linearized augmented plane wave (FP-LAPW) framework.The materials exhibit semiconducting nature with tunable indirect band gaps that decrease progressively with X with 4.40 eV for K2AgSbF6, 2.49 eV for K2AgSbCl6, 1.83 eV for K2AgSbBr6 and 1.05 eV for K2AgSbI6.Their optical spectra reveal enhanced visible light absorption of K2AgSbI6, followed by K2AgSbBr6 making them suitable photovoltaic absorber layer. Based on their electronic and optical properties the solar cell performance of K2AgSbX6 layer in FTO/TiO2/K2AgSbX6/Spiro-OMeTAD/Au configuration is evaluated using SCAPS-1D simulations with optimized absorber layer thickness and electron transport layer (ETL) and the hole transport layer (HTL). The highest theoretical power conversion efficiency of 29.65% is obtained for K2AgSbI6 with SnO2/ Cu2O as the ETL / HTL, followed by 23.5% for K2AgSbBr6 and 10.41% for K2AgSbCl6, whereas K2AgSbF6 shows negligible efficiency (< 1%) owing to its wide band gap and weak visible light absorption. These results provide the potential of halide double perovskite absorber layers for next-generation photovoltaic devices and provide the reference data for future experimental validation.