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<p>In this study, a computational investigation has been carried out on the performance of perovskite solar cells (PSCs) utilizing the environmentally-friendly, lead-free absorber BaZrS<sub>3</sub>, in an Au/Spiro-OmeTAD/BaZrS<sub>3</sub>/ZnO/ITO configuration. A SCAPS-1D simulation was used in which the varying thicknesses of Au, Spiro-OmeTAD, inorganic BaZrS<sub>3</sub>, ZnO and ITO were systematically optimized for the highest possible power conversion efficiency (PCE). The most optimally configured BaZrS<sub>3</sub> solar cell structure was shown to be comprised of a 0.55&#xa0;μm thick BaZrS<sub>3</sub> absorber, a 0.035&#xa0;μm thick ZnO electron transport layer, and a 0.22&#xa0;μm thick Spiro-OmeTAD hole transport layer with a PCE of 8.547%, no-load voltage (V<sub>oc</sub>) of 1.392&#xa0;V, short-circuit current density (J<sub>sc</sub>) of 14.019&#xa0;mA/cm², and fill factor (FF) of 44.25%. In this computational study, the performance of BaZrS<sub>3</sub>-based PSCs showcased a robust dependence on operating temperature, indicating that decreased temperatures would allow for an increase in efficiency. The results from this investigation show that both the selection of the absorber layer and optimization of the layer will affect the overall performance of PSCs. Furthermore, the use of BaZrS<sub>3</sub> will not only yield devices that are more stable and tunable with regard to bandgap properties but will also contribute to an eco-friendly and commercially - viable avenue toward photovoltaic technologies.</p>

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SCAPS-1D Simulation of Lead-Free BaZrS3 Perovskite as an Ecofriendly Absorber Material for High-Performance Solar Cells

  • 期刊论文

  • 发表日期：

    2025年8月30日

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  • Syed M. Hasnain

摘要

In this study, a computational investigation has been carried out on the performance of perovskite solar cells (PSCs) utilizing the environmentally-friendly, lead-free absorber BaZrS3, in an Au/Spiro-OmeTAD/BaZrS3/ZnO/ITO configuration. A SCAPS-1D simulation was used in which the varying thicknesses of Au, Spiro-OmeTAD, inorganic BaZrS3, ZnO and ITO were systematically optimized for the highest possible power conversion efficiency (PCE). The most optimally configured BaZrS3 solar cell structure was shown to be comprised of a 0.55 μm thick BaZrS3 absorber, a 0.035 μm thick ZnO electron transport layer, and a 0.22 μm thick Spiro-OmeTAD hole transport layer with a PCE of 8.547%, no-load voltage (Voc) of 1.392 V, short-circuit current density (Jsc) of 14.019 mA/cm², and fill factor (FF) of 44.25%. In this computational study, the performance of BaZrS3-based PSCs showcased a robust dependence on operating temperature, indicating that decreased temperatures would allow for an increase in efficiency. The results from this investigation show that both the selection of the absorber layer and optimization of the layer will affect the overall performance of PSCs. Furthermore, the use of BaZrS3 will not only yield devices that are more stable and tunable with regard to bandgap properties but will also contribute to an eco-friendly and commercially - viable avenue toward photovoltaic technologies.