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<p>Chalcogenide perovskites present a valuable pathway as readily available and environmentally friendly semiconductor materials, showcasing the potential to compete with hybrid perovskites in their effectiveness as top-notch absorbers in photovoltaic applications. In this report, a thorough examination of transition metal chalcogenide perovskite (TMCP) materials BaMX<sub>3</sub> (M = Zr, Hf; X = S, Se, Te) has been conducted using the B3LYP/LanL2DZ method within the DFT framework. The properties calculated and discussed for BaMX<sub>3</sub> include structural, electronic, optical and thermal characteristics. Ground-state structural properties, such as bond lengths, tolerance and octahedral factors, align with existing findings. The frontier molecular orbital energy gaps (HOMO–LUMO) of BaZrX<sub>3</sub> and BaHfX<sub>3</sub> are observed to encompass 1.02–1.44&#xa0;eV and 0.91–1.73&#xa0;eV, respectively, falling within the optimal window for single-junction photovoltaic absorbers, consistent with the Shockley–Queisser limit. Conceptual DFT-based reactivity descriptors were evaluated to understand molecular stability and chemical interactions. The optical properties, such as optical electronegativity, dielectric constant and refractive index, as well as thermal parameters including entropy, heat capacity, Gibbs free energy and enthalpy formation, have also been analysed. The molecular electrostatic potential (MESP) of BaMX<sub>3</sub> revealed charge distribution within the molecule. The results validate BaMX<sub>3</sub> CP as a physically consistent, stable, and promising candidate for Pb-free photovoltaic applications, while respecting fundamental limits of solar energy conversion.</p>

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Structural, electronic and optical properties of BaMX3 (M = Zr, Hf; X = S, Se, Te) chalcogenide perovskites: a DFT study for solar cell design

  • 期刊论文

  • 发表日期：

    2026年3月30日

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  • Pooja Sharma

摘要

Chalcogenide perovskites present a valuable pathway as readily available and environmentally friendly semiconductor materials, showcasing the potential to compete with hybrid perovskites in their effectiveness as top-notch absorbers in photovoltaic applications. In this report, a thorough examination of transition metal chalcogenide perovskite (TMCP) materials BaMX3 (M = Zr, Hf; X = S, Se, Te) has been conducted using the B3LYP/LanL2DZ method within the DFT framework. The properties calculated and discussed for BaMX3 include structural, electronic, optical and thermal characteristics. Ground-state structural properties, such as bond lengths, tolerance and octahedral factors, align with existing findings. The frontier molecular orbital energy gaps (HOMO–LUMO) of BaZrX3 and BaHfX3 are observed to encompass 1.02–1.44 eV and 0.91–1.73 eV, respectively, falling within the optimal window for single-junction photovoltaic absorbers, consistent with the Shockley–Queisser limit. Conceptual DFT-based reactivity descriptors were evaluated to understand molecular stability and chemical interactions. The optical properties, such as optical electronegativity, dielectric constant and refractive index, as well as thermal parameters including entropy, heat capacity, Gibbs free energy and enthalpy formation, have also been analysed. The molecular electrostatic potential (MESP) of BaMX3 revealed charge distribution within the molecule. The results validate BaMX3 CP as a physically consistent, stable, and promising candidate for Pb-free photovoltaic applications, while respecting fundamental limits of solar energy conversion.