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

Chikh Ali Hadji (), Amina Arrar (), Mohamed Ghaleb, Otmane Zerrouki and Hadjer Bendjilali
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Chikh Ali Hadji: University of Relizane
Amina Arrar: University of Relizane
Mohamed Ghaleb: University of Relizane
Otmane Zerrouki: University of Relizane
Hadjer Bendjilali: University of Sciences and Technology (USTHB)

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 5, 1-20

Abstract: 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

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00949-8

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