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<p>With the growing emphasis on environmentally safe and stable alternatives to lead-based perovskite solar cells (PSCs), chalcogenide perovskites have gained attention due to their non-toxic nature and promising optoelectronic properties. This work explores the effect of parabolic bandgap grading within the BaZrS<sub>3−<i>x</i></sub>Se<sub><i>x</i></sub> absorber layer to enhance the performance of a lead-free PSC. The grading is modeled through a compositional gradient of sulphur (S) and selenium (Se), controlled by a bending factor varying from 0 to 1, where 0 represents a linear profile and 1 indicates a fully parabolic band alignment. Such a grading profile induces an internal electric field, aiding in efficient charge separation and transport across the device. The solar cell architecture considered in this study is (Au/Cu<sub>2</sub>O/BaZrS<sub>3−<i>x</i></sub>Se<sub><i>x</i></sub>/CdS/FTO), simulated using SCAPS-1D. A comprehensive parameter optimization was performed, including absorber layer thickness (0.2–1.0&#xa0;<i>μ</i>m), total defect density (10<sup>12</sup>–10<sup>19</sup>&#xa0;cm<sup>−3</sup>), acceptor concentration (10<sup>12</sup>–10<sup>19</sup>&#xa0;cm<sup>−3</sup>), and interface defect density (10<sup>10</sup>–10<sup>18</sup>&#xa0;cm<sup>−2</sup>). The best performance was achieved at 1.0-<i>μ</i>m absorber thickness and low defect levels, resulting in a power conversion efficiency of 31.14%, an open-circuit voltage (<i>V</i><sub>OC</sub>) of 1.170&#xa0;V, a short-circuit current density (<i>J</i><sub>SC</sub>) of 31.41&#xa0;mA&#xa0;cm<sup>−2</sup>, and a fill factor (FF) of 84.72%. These results demonstrate that parabolic bandgap grading, guided by a suitable bending factor, not only improves the optical absorption but also strengthens carrier dynamics by minimizing recombination. This strategy offers a practical pathway toward developing high-efficiency, stable, and lead-free PSCs suitable for future sustainable energy applications.</p> Graphical abstract <p></p>

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Revolutionizing Energy Band Alignment: Parabolic Grading for High-Performance BaZrS3−xSex Chalcogenide Perovskite Solar Cells

  • 期刊论文

  • 发表日期：

    2025年9月15日

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  • Akash Anand Verma,
  • D. K. Dwivedi,
  • Manish Kumar

摘要

With the growing emphasis on environmentally safe and stable alternatives to lead-based perovskite solar cells (PSCs), chalcogenide perovskites have gained attention due to their non-toxic nature and promising optoelectronic properties. This work explores the effect of parabolic bandgap grading within the BaZrS3−xSex absorber layer to enhance the performance of a lead-free PSC. The grading is modeled through a compositional gradient of sulphur (S) and selenium (Se), controlled by a bending factor varying from 0 to 1, where 0 represents a linear profile and 1 indicates a fully parabolic band alignment. Such a grading profile induces an internal electric field, aiding in efficient charge separation and transport across the device. The solar cell architecture considered in this study is (Au/Cu2O/BaZrS3−xSex/CdS/FTO), simulated using SCAPS-1D. A comprehensive parameter optimization was performed, including absorber layer thickness (0.2–1.0 μm), total defect density (1012–1019 cm−3), acceptor concentration (1012–1019 cm−3), and interface defect density (1010–1018 cm−2). The best performance was achieved at 1.0-μm absorber thickness and low defect levels, resulting in a power conversion efficiency of 31.14%, an open-circuit voltage (VOC) of 1.170 V, a short-circuit current density (JSC) of 31.41 mA cm−2, and a fill factor (FF) of 84.72%. These results demonstrate that parabolic bandgap grading, guided by a suitable bending factor, not only improves the optical absorption but also strengthens carrier dynamics by minimizing recombination. This strategy offers a practical pathway toward developing high-efficiency, stable, and lead-free PSCs suitable for future sustainable energy applications.

Graphical abstract