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<p>This study compares the structural, electronic, optical, photovoltaic, and photocatalytic properties of Zr-based orthorhombic chalcogenide perovskites, CaZrS<sub>3</sub> and BaZrS<sub>3</sub>, using density functional theory (DFT) and SCAPS-1D simulations. Both materials are structurally stable and possess direct band gaps, with BaZrS<sub>3</sub> displaying the narrower gap and stronger light absorption in the visible range. Photovoltaic device modeling shows that CaZrS<sub>3</sub> reaches a higher power conversion efficiency (29.17%) compared to BaZrS<sub>3</sub> (13.30%). The photocatalytic assessment further indicates that CaZrS<sub>3</sub> is capable of producing both H<sub>2</sub> and O<sub>2</sub> at pH 0 and 7, whereas BaZrS<sub>3</sub> can generate H₂ under both conditions but supports O<sub>2</sub> evolution only at neutral pH. Overall, these results underline the promise of lead-free Zr-based chalcogenide perovskites as versatile candidates for sustainable energy applications, integrating efficient solar harvesting with water splitting and CO<sub>2</sub> conversion.</p>

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CaZrS3 and BaZrS3 chalcogenide perovskites for multifunctional energy applications: a DFT and SCAPS-1D study

  • 期刊论文

  • 发表日期：

    2026年1月13日

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  • N. El Hidaoui,
  • F. Goumrhar,
  • L. B. Drissi,
  • R. Ahl Laamara

摘要

This study compares the structural, electronic, optical, photovoltaic, and photocatalytic properties of Zr-based orthorhombic chalcogenide perovskites, CaZrS3 and BaZrS3, using density functional theory (DFT) and SCAPS-1D simulations. Both materials are structurally stable and possess direct band gaps, with BaZrS3 displaying the narrower gap and stronger light absorption in the visible range. Photovoltaic device modeling shows that CaZrS3 reaches a higher power conversion efficiency (29.17%) compared to BaZrS3 (13.30%). The photocatalytic assessment further indicates that CaZrS3 is capable of producing both H2 and O2 at pH 0 and 7, whereas BaZrS3 can generate H₂ under both conditions but supports O2 evolution only at neutral pH. Overall, these results underline the promise of lead-free Zr-based chalcogenide perovskites as versatile candidates for sustainable energy applications, integrating efficient solar harvesting with water splitting and CO2 conversion.