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<p>This study presents an advanced numerical investigation into the optoelectronic and impedance characteristics of Ba(Zr,Ti)S<sub>3</sub>-based photovoltaic devices, focusing on the impact of Ti alloying at the Zr site. Bandgap engineering reduces the energy gap from ~ 1.71 (BaZrS3) to ~ 1.41&#xa0;eV (Ba(Zr<sub>0.94</sub>Ti<sub>0.06</sub>)S<sub>3</sub>), thereby extending the external quantum efficiency (EQE) cutoff wavelength from 725.05 to 879.29&#xa0;nm and increasing the short-circuit current density from 19.13 to 24.76&#xa0;mA/cm<sup>2</sup>. Despite a decrease in open-circuit voltage from 1.18 to 1.03&#xa0;V, the power conversion efficiency reaches a peak of 21.90% at 6% Ti alloying. Transport layer optimization identifies PTAA and CNTS as the most effective hole transport layers for BaZrS<sub>3</sub> and Ba(Zr,Ti)S<sub>3</sub>, respectively, with WS₂ exhibiting superior electron transport properties. Electrochemical impedance spectroscopy (EIS) analysis reveals that increasing absorber thickness enhances charge carrier generation and extraction, reducing charge transfer resistance. Additionally, donor density variations highlight a strong dependence of bulk resistance on carrier concentration, with optimal transport characteristics observed at moderate donor levels (~ 10<sup>16</sup>&#xa0;cm<sup>−3</sup>). Temperature-dependent impedance studies indicate a reduction in bulk resistance with increasing thermal excitation. Nyquist and Bode plots further elucidate the charge transport and recombination dynamics, demonstrating the potential of BaZrS<sub>3</sub> as a high-performance chalcogenide perovskite absorber. These findings provide valuable insights into material optimization strategies and fundamental transport mechanisms, supporting the development of next-generation photovoltaic technologies.</p>

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Numerical insights into the electronic, spectral and impedance characterization of bandgap-engineered Ba(Zr,Ti)S3 photovoltaic structures

  • 期刊论文

  • 发表日期：

    2025年5月24日

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

摘要

This study presents an advanced numerical investigation into the optoelectronic and impedance characteristics of Ba(Zr,Ti)S3-based photovoltaic devices, focusing on the impact of Ti alloying at the Zr site. Bandgap engineering reduces the energy gap from ~ 1.71 (BaZrS3) to ~ 1.41 eV (Ba(Zr0.94Ti0.06)S3), thereby extending the external quantum efficiency (EQE) cutoff wavelength from 725.05 to 879.29 nm and increasing the short-circuit current density from 19.13 to 24.76 mA/cm2. Despite a decrease in open-circuit voltage from 1.18 to 1.03 V, the power conversion efficiency reaches a peak of 21.90% at 6% Ti alloying. Transport layer optimization identifies PTAA and CNTS as the most effective hole transport layers for BaZrS3 and Ba(Zr,Ti)S3, respectively, with WS₂ exhibiting superior electron transport properties. Electrochemical impedance spectroscopy (EIS) analysis reveals that increasing absorber thickness enhances charge carrier generation and extraction, reducing charge transfer resistance. Additionally, donor density variations highlight a strong dependence of bulk resistance on carrier concentration, with optimal transport characteristics observed at moderate donor levels (~ 1016 cm−3). Temperature-dependent impedance studies indicate a reduction in bulk resistance with increasing thermal excitation. Nyquist and Bode plots further elucidate the charge transport and recombination dynamics, demonstrating the potential of BaZrS3 as a high-performance chalcogenide perovskite absorber. These findings provide valuable insights into material optimization strategies and fundamental transport mechanisms, supporting the development of next-generation photovoltaic technologies.