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<p>Chalcogenide perovskites are promising eco-friendly alternatives for photovoltaics. This study employs molecular density functional theory (DFT) and time-dependent DFT to systematically investigate CaMX<sub>3</sub> (M = Zr, Hf; X = S, Se, Te). All compounds appear thermodynamically stable and exhibit distorted perovskite structures. The computed bandgap narrows systematically from sulfides (1.72–1.86&#xa0;eV) to an ideal range for tellurides (1.10–1.21&#xa0;eV). This reduction induces a significant redshift in optical absorption, with tellurides capturing near-infrared light (~ 900&#xa0;nm). However, this superior optoelectronic performance comes with reduced thermodynamic stability. Refractive indices and dielectric constants increase with heavier chalcogens, enhancing light–matter interactions. Our integrated analysis identifies CaZrSe<sub>3</sub> as a balanced candidate, offering a near-ideal bandgap (1.38&#xa0;eV) coupled with robust stability, suggesting strong potential as an absorber layer. This work provides a comprehensive quantum–mechanical framework to guide the targeted experimental development of these sustainable materials.</p>

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First-principles insights into CaMX3 (M = Zr, Hf; X = S, Se, Te) chalcogenide perovskites as eco-friendly photovoltaic materials

  • 期刊论文

  • 发表日期：

    2026年3月21日

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  • Pooja Sharma

摘要

Chalcogenide perovskites are promising eco-friendly alternatives for photovoltaics. This study employs molecular density functional theory (DFT) and time-dependent DFT to systematically investigate CaMX3 (M = Zr, Hf; X = S, Se, Te). All compounds appear thermodynamically stable and exhibit distorted perovskite structures. The computed bandgap narrows systematically from sulfides (1.72–1.86 eV) to an ideal range for tellurides (1.10–1.21 eV). This reduction induces a significant redshift in optical absorption, with tellurides capturing near-infrared light (~ 900 nm). However, this superior optoelectronic performance comes with reduced thermodynamic stability. Refractive indices and dielectric constants increase with heavier chalcogens, enhancing light–matter interactions. Our integrated analysis identifies CaZrSe3 as a balanced candidate, offering a near-ideal bandgap (1.38 eV) coupled with robust stability, suggesting strong potential as an absorber layer. This work provides a comprehensive quantum–mechanical framework to guide the targeted experimental development of these sustainable materials.