https://doi.org/10.1140/epjb/s10051-025-00949-8
Regular Article - Computational Methods
Structural, elastic, optoelectronic, thermodynamic and thermoelectric properties of the new halide double perovskite Cs2CaGeI6: first-principles study
1
Laboratory of Physics Thin Layer and Advanced Technologies, University of Relizane, BP 48000, Bourmadia, W. Relizane, Algeria
2
Department of Physics, Faculty of Science and Technology, University of Relizane, BP 48000, Bourmadia, W. Relizane, Algeria
3
Department of Mechanics, Faculty of Science and Technology, University of Relizane, BP 48000, Bourmadia, W. Relizane, Algeria
4
Physics Faculty, University of Sciences and Technology (USTHB), BP 32 El-Alia, Bab-Ezzouar, Algiers, Algeria
a
chikhali.hadji@univ-relizane.dz
b
amina.arrar@univ-relizane.dz
Received:
21
February
2025
Accepted:
7
May
2025
Published online:
23
May
2025
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.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
