In this study,weemployed density-functional theory (DFT) to investigate the structural, electrical, thermodynamic, optical, and thermoelectric characteristics ofNa2ScAgZ6 (Z=Br, I). The Goldschmidt tolerance factor (τ), formation energy, and Gibbs free energy values reveal a high level of thermodynamic and structural stability. Additionally, the thermodynamic stability of the explored double perovskites Na2ScAgZ6 (Z=Br, I) has been verified by employing ab initio finite temperature molecular dynamicssimulation. An indirect bandgap of 2.01 eV (Na2ScAgBr6)and 0.95 eV (Na2ScAgI6)is found using TB-mBJ approximation. This is an essential parameterfor photovoltaic applications. The bandgap values of thesecompounds show that they absorb the majority of radiation in the visible region; thereby substituting bromide withiodidecauses a decrease inthe bandgap. The current investigation aims to study the absorption of light energy, polarization, refractive index, and energyloss across the energy rangesfrom 0 to 6 eV. The dielectric constant has been looked at to identify the highest absorption of incident light in the visible area. The optical characteristics are suitable for use in photovoltaic appliances as the absorption takes place in the visible range. Using the BoltzTraP code, the thermoelectric properties are evaluated and found that the highest ZT values are 0.78 (Na2ScAgBr6)and 0.92 (Na2ScAgI6), respectively. This indicates that these materials can be viable alternatives for photovoltaic and thermoelectric devices.
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