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Structural, elastic, optoelectronic, thermodynamic and thermoelectric properties of the new halide double perovskite Cs2CaGeI6: first-principles study

Author

Listed:
  • Chikh Ali Hadji

    (University of Relizane
    University of Relizane)

  • Amina Arrar

    (University of Relizane
    University of Relizane)

  • Mohamed Ghaleb

    (University of Relizane
    University of Relizane)

  • Otmane Zerrouki

    (University of Relizane)

  • Hadjer Bendjilali

    (University of Sciences and Technology (USTHB))

Abstract

The structural, elastic, optical, thermodynamic, and thermoelectric properties of Cs2CaGeI6 double perovskite were investigated using density functional theory simulations. The calculations show that the material is elastically stable and isotropic. Furthermore, with an endurance factor of t = 0.89 and an energy of formation of Ef = − 0.97 Ev. Our calculations demonstrate the high structural stability of perovskite materials. GGA-PBE and TB-mBJ are used to approximate the electrical properties while introducing spin–orbit coupling. The compound's high absorption and indirect bandgap semiconductor capabilities make it a prospective rival for solar cells. The thermal characteristics for temperatures between 50 and 1000 K were investigated using the BoltzTraP algorithm. Furthermore, we used the Gibbs software to compute the thermodynamic characteristics of Cs2CaGeI6 double halide perovskite. Additionally, the studied Cs2CaGeI6 combination has a good figure of merit at room temperature, suggesting that its thermodynamic and thermoelectric properties offer potential for use in thermoelectric technology. Graphical Abstract

Suggested Citation

  • Chikh Ali Hadji & Amina Arrar & Mohamed Ghaleb & Otmane Zerrouki & Hadjer Bendjilali, 2025. "Structural, elastic, optoelectronic, thermodynamic and thermoelectric properties of the new halide double perovskite Cs2CaGeI6: first-principles study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(5), pages 1-20, May.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:5:d:10.1140_epjb_s10051-025-00949-8
    DOI: 10.1140/epjb/s10051-025-00949-8
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