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<p>We present a comprehensive SCAPS-1D study of BaZrS<sub>3</sub>-based chalcogenide-perovskite photovoltaics, combining bandgap engineering, parasitic-resistance analysis, ion-migration modelling, and tandem-cell design. By employing site-specific alloying strategies, the native bandgap of 1.71&#xa0;eV was successfully reduced to 1.48&#xa0;eV in Ba(Zr,Sn)S<sub>3</sub>, 1.35&#xa0;eV in BaZr(S,Se)<sub>3</sub>, and 1.26&#xa0;eV in (Ba,Ca)ZrS<sub>3</sub>—effectively extending the absorption edge to 983&#xa0;nm in the Ca-alloyed variant. Device-level simulations identified parasitic resistances as key loss mechanisms, with series resistance reducing the fill factor by up to 15%, and low shunt resistance causing open-circuit voltage drops of 50–100&#xa0;mV. Pronounced J–V hysteresis was reproduced via fixed interfacial ionic charge modelling in SCAPS-1D, with forward scan PCE of 18.36% in pristine BaZrS<sub>3</sub> dropping to 3.70% in the reverse scan. Additionally, two-terminal tandem architectures integrating BaZrS<sub>3</sub> as the top cell with alloyed bottom cells demonstrated promising performance, with matched short-circuit current densities of 14.80, 10.08, and 13.72&#xa0;mA/cm<sup>2</sup> for Ca-, Sn-, and Se-alloyed devices, respectively. Power conversion efficiencies of 28.4, 23.4, and 27.4 were achieved, affirming the potential of bandgap engineering, interface control, and spectral filtering to drive BaZrS<sub>3</sub> photovoltaics toward their theoretical performance limits.</p>

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Interfacial physics and electrostatic loss engineering in bandgap-engineered BaZrS3 chalcogenide solar cells: insights from numerical simulations

  • 期刊论文

  • 发表日期：

    2025年10月10日

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  • Surender Kumar,
  • Devansh Gahlawat,
  • Jaspinder Kaur,
  • Uma Rani,
  • Jaya Madan,
  • Rahul Pandey,
  • Rikmantra Basu

摘要

We present a comprehensive SCAPS-1D study of BaZrS3-based chalcogenide-perovskite photovoltaics, combining bandgap engineering, parasitic-resistance analysis, ion-migration modelling, and tandem-cell design. By employing site-specific alloying strategies, the native bandgap of 1.71 eV was successfully reduced to 1.48 eV in Ba(Zr,Sn)S3, 1.35 eV in BaZr(S,Se)3, and 1.26 eV in (Ba,Ca)ZrS3—effectively extending the absorption edge to 983 nm in the Ca-alloyed variant. Device-level simulations identified parasitic resistances as key loss mechanisms, with series resistance reducing the fill factor by up to 15%, and low shunt resistance causing open-circuit voltage drops of 50–100 mV. Pronounced J–V hysteresis was reproduced via fixed interfacial ionic charge modelling in SCAPS-1D, with forward scan PCE of 18.36% in pristine BaZrS3 dropping to 3.70% in the reverse scan. Additionally, two-terminal tandem architectures integrating BaZrS3 as the top cell with alloyed bottom cells demonstrated promising performance, with matched short-circuit current densities of 14.80, 10.08, and 13.72 mA/cm2 for Ca-, Sn-, and Se-alloyed devices, respectively. Power conversion efficiencies of 28.4, 23.4, and 27.4 were achieved, affirming the potential of bandgap engineering, interface control, and spectral filtering to drive BaZrS3 photovoltaics toward their theoretical performance limits.