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July 2, 2026Scientific ReportsOpen Access

First-principles study of band gap engineering and thermoelectric performance in K2AgSbX6 (X = Cl, F, I) double perovskites

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Authors

KBK. BouferracheUniversity Ferhat Abbas of SetifMGM. A. GhebouliUniversity Ferhat Abbas of SetifMFM. FatmiUniversity Ferhat Abbas of Setif

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Implication

First-principles study demonstrates thermoelectric potential of K2AgSbX6 compounds through halide substitution, highlighting implications for energy applications.

Key Points

  • This research aims to investigate the band gap engineering and thermoelectric properties of K2AgSbX6 compounds with different halides.
  • Conducted density functional theory (DFT) simulations using generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) methods.
  • Analyzed electronic, optical, and thermoelectric characteristics of K2AgSbX6 (X = Cl, F, I).
  • Assessed mechanical stability through elastic properties and phonon dispersion calculations.
  • K2AgSbI6 shows the lowest carrier effective mass at 0.204 m0, enhancing carrier transport compared to K2AgSbCl6 and K2AgSbF6.
  • K2AgSbI6 exhibits the highest thermoelectric figure of merit (ZT > 1.0) at elevated temperatures, making it suitable for energy harvesting applications.
  • Optical absorption analysis indicates promising characteristics for K2AgSbI6 in the visible/near-infrared spectrum, supporting solar cell applications.

Cite This Study

Bouferrache et al. (2026) studied this question.

synapsesocial.com/papers/6a45ff6f9ed134303130fd37https://doi.org/10.1038/s41598-026-58427-9
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Also Consider

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  3. 3The Electronic, Optical, and Thermoelectric Nature of Cs 2 InAgX 6 (X = Cl, F) Halide Perovskites: For Advanced Optoelectronic Applications2025
  4. 4Chemical, physical, and thermoelectric properties of lead-free double perovskite halides A2SbAgBr6 (A = Cs, Rb) a first-principles study2026 · 4 citations
  5. 5Composition-tuned multifunctionality in Rb₂AgXCl₆ (X = Ti, Sb, In) double perovskites: a first-principles study2026