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June 29, 2026Materials Today AdvancesOpen Access

Sustainable lead-free Na2AgSbX6 (X = Cl, F) double perovskites with tunable optoelectronic and thermoelectric properties: A first-principles study

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Authors

KBK. BouferracheMGM.A. GhebouliMFM. Fatmi

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Overview

First-principles study investigates tunable optoelectronic and thermoelectric properties in lead-free compounds, suggesting their potential for sustainable energy applications.

Key Points

  • This research aims to explore the structural, electronic, optical, and thermoelectric properties of Na2AgSbX6 double perovskites to assess their potential for sustainable energy technologies.
  • Utilized density functional theory to investigate properties of Na2AgSbX6 (X = Cl, F).
  • Analyzed crystal structure, band gaps, optical performance, and thermoelectric behavior.
  • Calculated Seebeck coefficients and ZT values for thermoelectric performance assessment.
  • Na2AgSbCl6 has an indirect band gap of 2.398 eV, while Na2AgSbF6 has a band gap of 4.11 eV.
  • Strong light absorption and low reflectivity make both compounds suitable for photovoltaic applications.
  • Favorable Seebeck coefficients with ZT values nearing the relevant technological ranges indicate promising thermoelectric performance.

Cite This Study

Bouferrache et al. (2026) studied this question.

synapsesocial.com/papers/6a420adff91bb43ea9192174https://doi.org/10.1016/j.mtadv.2026.100872
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