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<p>In our study, the FP-LAPW approach, within the framework of density functional theory (DFT), was used to investigate the physical properties of A<sub>2</sub>GaAgF<sub>6</sub> (A = Cs, Na) and NaCsGaAgF<sub>6</sub>. Optimization of the cubic structure of the studied double perovskites allowed us to estimate their structural characteristics, such as the bulk modulus and lattice parameters. All compounds are thermodynamically stable and exhibit semiconductor behavior, confirmed by the study of their electronic band structure and density of states (DOS), which reveal direct band gaps of 3.5&#xa0;eV, 2.4&#xa0;eV, and 2.7&#xa0;eV for Cs<sub>2</sub>GaAgF<sub>6</sub>, Na<sub>2</sub>GaAgF<sub>6</sub>, and NaCsGaAgF<sub>6</sub>, respectively. The dielectric function ε, absorption coefficient α, reflectivity R, and refractive index n were examined up to 25&#xa0;eV. Furthermore, a significant, photo-response was observed in the UV light spectrum. The three compounds demonstrated excellent thermoelectric properties, achieving a figure of merit (ZT) greater than 0.65 at temperatures surpassing 600&#xa0;K. These results suggest that these compounds have strong potential for optoelectronic applications.</p>

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Cationic substitution effects on the structural, electronic, and optical properties of semiconducting A2GaAgF6 (A = Cs, Na) and NaCsGaAgF6 compounds

  • 期刊论文

  • 发表日期：

    2026年4月6日

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  • Imane Layaida,
  • Fadila Mezrag,
  • Saber Saad Essaoud,
  • Nadir Bouarissa,
  • Ahmed Gueddim

摘要

In our study, the FP-LAPW approach, within the framework of density functional theory (DFT), was used to investigate the physical properties of A2GaAgF6 (A = Cs, Na) and NaCsGaAgF6. Optimization of the cubic structure of the studied double perovskites allowed us to estimate their structural characteristics, such as the bulk modulus and lattice parameters. All compounds are thermodynamically stable and exhibit semiconductor behavior, confirmed by the study of their electronic band structure and density of states (DOS), which reveal direct band gaps of 3.5 eV, 2.4 eV, and 2.7 eV for Cs2GaAgF6, Na2GaAgF6, and NaCsGaAgF6, respectively. The dielectric function ε, absorption coefficient α, reflectivity R, and refractive index n were examined up to 25 eV. Furthermore, a significant, photo-response was observed in the UV light spectrum. The three compounds demonstrated excellent thermoelectric properties, achieving a figure of merit (ZT) greater than 0.65 at temperatures surpassing 600 K. These results suggest that these compounds have strong potential for optoelectronic applications.