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<p>The structural, electronic, optical, dynamical, and elastic traits of ruthenium-based halide perovskites, NaRuX<sub>3</sub> (X = Cl, Br), are scrutinized deploying first-principles modeling leveraging density functional theory (DFT). These materials comprise the space group pm-3&#xa0;m (221) and are stable, pursuant to the structural analysis. These materials retain an indirect bandgap, referring to the projection of 2.06&#xa0;eV for NaRuCl<sub>3</sub> and 1.79 for NaRuBr<sub>3</sub> eV. Pugh's ratio and Poisson's ratio endorse the materials' ductility. In the energy vicinity of 0–14&#xa0;eV, optical realms such as dielectric function, extinction coefficient, refractive index, absorption coefficient, and optical conductivity are assessed. The inspected materials are practicable for solar cell technology considering their bandgap values are within the visible spectrum. The best absorption coefficient peaks and modest energy loss and reflectivity values underscore its role in solar applications. The Debye model was utilized for modeling supplemental thermodynamic properties such as heat capacity, thermal expansion, and Grüneisen parameter.</p>

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Multifunctional Ruthenium-Based Halide Perovskites NaRuX3 (X = Cl, Br): A First-Principles Exploration Toward Solar Technologies

  • 期刊论文

  • 发表日期：

    2026年6月15日

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  • Danish Abdullah,
  • Ab Quyoom Seh,
  • Shakeel Ahmad Sofi,
  • Aman Kumar,
  • Sakshi Gautam,
  • Mohammad Junaid Khan

摘要

The structural, electronic, optical, dynamical, and elastic traits of ruthenium-based halide perovskites, NaRuX3 (X = Cl, Br), are scrutinized deploying first-principles modeling leveraging density functional theory (DFT). These materials comprise the space group pm-3 m (221) and are stable, pursuant to the structural analysis. These materials retain an indirect bandgap, referring to the projection of 2.06 eV for NaRuCl3 and 1.79 for NaRuBr3 eV. Pugh's ratio and Poisson's ratio endorse the materials' ductility. In the energy vicinity of 0–14 eV, optical realms such as dielectric function, extinction coefficient, refractive index, absorption coefficient, and optical conductivity are assessed. The inspected materials are practicable for solar cell technology considering their bandgap values are within the visible spectrum. The best absorption coefficient peaks and modest energy loss and reflectivity values underscore its role in solar applications. The Debye model was utilized for modeling supplemental thermodynamic properties such as heat capacity, thermal expansion, and Grüneisen parameter.