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<p>Boosting the efficiency of perovskite-based solar cells is vital for their successful large-scale commercialization. In this work, we employ a strategic combination of double absorbing layers along with optimized electron and hole transport layers (ETL and HTL) to significantly boost device performance. A comprehensive first-principles study of CsPbI<sub>3</sub> and CsSnI<sub>3</sub> shows that they possess direct band gaps of 1.76&#xa0;eV and 1.26&#xa0;eV, respectively, along with outstanding absorption coefficients above 10<sup>5</sup>&#xa0;cm<sup>−1</sup> and minimal lattice mismatch, positioning them as excellent candidates for high-efficiency bi-layer solar cell designs. Inspired by these favourable optoelectronic properties, we model a novel device structure: ITO/ZnMgO/CsPbI<sub>3</sub>/CsSnI<sub>3</sub>/P3HT/Au. Through rigorous optimization of absorber layer thicknesses, ETL and HTL properties, interface and bulk defect densities, temperature, and resistive parameters, the proposed configuration achieves an impressive efficiency of 29.61%, with a V<sub>OC</sub> of 1.10&#xa0;V, J<sub>SC</sub> of 38.14&#xa0;mA/cm<sup>2</sup>, and a fill factor of 79.16%. These results outperform the efficiencies documented in earlier studies on perovskite solar cells and offer valuable insights into the design of next-generation high-efficiency bi-layer photovoltaic devices.</p>

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High-efficiency bi-layer solar cell design using CsPbI3 and CsSnI3: insights from DFT analysis and SCAPS-1D modelling

  • 期刊论文

  • 发表日期：

    2025年7月11日

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  • Gourav,
  • Mukaddar Sk,
  • M. T. Islam,
  • Ibrar,
  • Safiya Saifi,
  • Anurag Pandey

摘要

Boosting the efficiency of perovskite-based solar cells is vital for their successful large-scale commercialization. In this work, we employ a strategic combination of double absorbing layers along with optimized electron and hole transport layers (ETL and HTL) to significantly boost device performance. A comprehensive first-principles study of CsPbI3 and CsSnI3 shows that they possess direct band gaps of 1.76 eV and 1.26 eV, respectively, along with outstanding absorption coefficients above 105 cm−1 and minimal lattice mismatch, positioning them as excellent candidates for high-efficiency bi-layer solar cell designs. Inspired by these favourable optoelectronic properties, we model a novel device structure: ITO/ZnMgO/CsPbI3/CsSnI3/P3HT/Au. Through rigorous optimization of absorber layer thicknesses, ETL and HTL properties, interface and bulk defect densities, temperature, and resistive parameters, the proposed configuration achieves an impressive efficiency of 29.61%, with a VOC of 1.10 V, JSC of 38.14 mA/cm2, and a fill factor of 79.16%. These results outperform the efficiencies documented in earlier studies on perovskite solar cells and offer valuable insights into the design of next-generation high-efficiency bi-layer photovoltaic devices.