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<p>BaZrS<sub>3</sub> represents a promising alternative to lead halide perovskites. However, its bandgap (1.7&#xa0;eV) exceeds the ideal Shockley–Queisser limit (1.3&#xa0;eV). Notably, doping with Ca (&lt; 2 atom%) reduces its bandgap to 1.26&#xa0;eV, improving its photovoltaic suitability. Nevertheless, selecting an HTL with high hole mobility, superior conductivity and low cost remains critical for stable and efficient solar cells. In this regard, we proposed inorganic spinel Hole Transport Layers including NiCo<sub>2</sub>O<sub>4</sub>, ZnCo<sub>2</sub>O<sub>4</sub>, CuCo<sub>2</sub>O<sub>4</sub>, and SrFe<sub>2</sub>O<sub>4</sub> to explore its potential in (Ca,Ba)ZrS<sub>3</sub> solar cells via SCAPS-1D. Interestingly, tuning the absorber’s carrier concentration intensifies the built-in potential by 0.86&#xa0;V and PCE up to ~ 4.1% across all solar cells. Furthermore, altering HTL’s carrier concentration enhances the depletion width to 0.4&#xa0;µm, 0.5&#xa0;µm, 0.6&#xa0;µm, 0.7&#xa0;µm, and 0.2&#xa0;µm for NiCo<sub>2</sub>O<sub>4</sub>, ZnCo<sub>2</sub>O<sub>4</sub>, CuCo<sub>2</sub>O<sub>4</sub>, and SrFe<sub>2</sub>O<sub>4</sub> based solar cells, improving the charge carrier generation within the solar cells. Overall, a maximum PCEs of 29.16%, 28.67%, 29.45% and 29.51% is attained for NiCo<sub>2</sub>O<sub>4</sub>, ZnCo<sub>2</sub>O<sub>4</sub>, CuCo<sub>2</sub>O<sub>4</sub>, and SrFe<sub>2</sub>O<sub>4</sub> based solar cells with less energy deficit (~ 0.11&#xa0;V), elevated J<sub>SC</sub> (~ 34.12&#xa0;mA/cm<sup>2</sup>) and improved absorption (~ 42%). Thus, our work emphasizes the potential of novel (Ca,Ba)ZrS<sub>3</sub> solar cells with inorganic spinel HTLs for efficient fabrication.</p>

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Modeling of (Ca,Ba)ZrS3 solar cells with next-gen spinel hole transport layers via SCAPS-1D

  • 期刊论文

  • 发表日期：

    2025年5月12日

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  • Eupsy Navis Vincent Mercy,
  • Aruna-Devi Rasu Chettiar,
  • Karthick Sekar,
  • Sownthari Kandasamy,
  • Latha Marasamy

摘要

BaZrS3 represents a promising alternative to lead halide perovskites. However, its bandgap (1.7 eV) exceeds the ideal Shockley–Queisser limit (1.3 eV). Notably, doping with Ca (< 2 atom%) reduces its bandgap to 1.26 eV, improving its photovoltaic suitability. Nevertheless, selecting an HTL with high hole mobility, superior conductivity and low cost remains critical for stable and efficient solar cells. In this regard, we proposed inorganic spinel Hole Transport Layers including NiCo2O4, ZnCo2O4, CuCo2O4, and SrFe2O4 to explore its potential in (Ca,Ba)ZrS3 solar cells via SCAPS-1D. Interestingly, tuning the absorber’s carrier concentration intensifies the built-in potential by 0.86 V and PCE up to ~ 4.1% across all solar cells. Furthermore, altering HTL’s carrier concentration enhances the depletion width to 0.4 µm, 0.5 µm, 0.6 µm, 0.7 µm, and 0.2 µm for NiCo2O4, ZnCo2O4, CuCo2O4, and SrFe2O4 based solar cells, improving the charge carrier generation within the solar cells. Overall, a maximum PCEs of 29.16%, 28.67%, 29.45% and 29.51% is attained for NiCo2O4, ZnCo2O4, CuCo2O4, and SrFe2O4 based solar cells with less energy deficit (~ 0.11 V), elevated JSC (~ 34.12 mA/cm2) and improved absorption (~ 42%). Thus, our work emphasizes the potential of novel (Ca,Ba)ZrS3 solar cells with inorganic spinel HTLs for efficient fabrication.