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<p>Chalcogenide perovskites, AZrX<sub>3</sub> (A = Ba, Ca, Sr; X = S, Se), have emerged as promising absorbers in the realm of lead-free photovoltaics, combining thermal stability with non-toxicity and strong optical absorption. Bandgap tunability via the sulfur-selenium substitution shifts the absorption edge to the near infrared region, thus enhancing solar energy utilization. While sulfide phases, represented by SrZrS<sub>3</sub>, demonstrate favorable optoelectronic properties, their broad band gaps strongly restrict efficiency. In this study, we utilized SCAPS-1D simulation software to investigate various device configurations of ITO/PCBM/AZrX₃/CBTS/Au. Among the configurations tested, the device using CBTS showed superior energy level alignment and reduced interfacial recombination compared to MWCNTs. CBTS as the HTL exhibited the best performance, achieving optimized PCEs of 25.28% for BaZrS<sub>3</sub>, 26.06% for BaZrSe<sub>3</sub>, 19.47% for CaZrS<sub>3</sub>, 26% for CaZrSe<sub>3</sub>, 28.12% for SrZrS<sub>3</sub>, and 26.94% for SrZrSe<sub>3</sub>. Optimizations were carried out by varying the absorber and transport layer thicknesses, carrier density, defect density, interface quality, temperature, and the back-contact work function. After optimization, high efficiency could be achieved for both sulfide and selenide compositions, with the most balanced performance from the selenium-based variants. This discovery positions AZrX<sub>3</sub> chalcogenides, especially those incorporating Se, as efficient and ecologically benign materials for scalable perovskite solar technologies.</p>

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Lead-free chalcogenide perovskite AZrX₃: bandgap tuning and device design for efficient photovoltaics

  • 期刊论文

  • 发表日期：

    2026年6月1日

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  • Km Pragya Mishra,
  • Brijesh Kumar Pandey

摘要

Chalcogenide perovskites, AZrX3 (A = Ba, Ca, Sr; X = S, Se), have emerged as promising absorbers in the realm of lead-free photovoltaics, combining thermal stability with non-toxicity and strong optical absorption. Bandgap tunability via the sulfur-selenium substitution shifts the absorption edge to the near infrared region, thus enhancing solar energy utilization. While sulfide phases, represented by SrZrS3, demonstrate favorable optoelectronic properties, their broad band gaps strongly restrict efficiency. In this study, we utilized SCAPS-1D simulation software to investigate various device configurations of ITO/PCBM/AZrX₃/CBTS/Au. Among the configurations tested, the device using CBTS showed superior energy level alignment and reduced interfacial recombination compared to MWCNTs. CBTS as the HTL exhibited the best performance, achieving optimized PCEs of 25.28% for BaZrS3, 26.06% for BaZrSe3, 19.47% for CaZrS3, 26% for CaZrSe3, 28.12% for SrZrS3, and 26.94% for SrZrSe3. Optimizations were carried out by varying the absorber and transport layer thicknesses, carrier density, defect density, interface quality, temperature, and the back-contact work function. After optimization, high efficiency could be achieved for both sulfide and selenide compositions, with the most balanced performance from the selenium-based variants. This discovery positions AZrX3 chalcogenides, especially those incorporating Se, as efficient and ecologically benign materials for scalable perovskite solar technologies.