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

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-05-23 DOI:10.1140/epjb/s10051-025-00949-8

Chikh Ali Hadji, Amina Arrar, Mohamed Ghaleb, Otmane Zerrouki, Hadjer Bendjilali

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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

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新型卤化物双钙钛矿Cs2CaGeI6的结构、弹性、光电、热力学和热电性质：第一性原理研究

采用密度泛函理论模拟研究了Cs2CaGeI6双钙钛矿的结构、弹性、光学、热力学和热电性能。计算表明，该材料具有弹性稳定和各向同性。此外，其持久系数为t = 0.89，形成能Ef = - 0.97 Ev。我们的计算证明了钙钛矿材料的高结构稳定性。GGA-PBE和TB-mBJ在引入自旋-轨道耦合的同时用于近似电学性质。该化合物的高吸收和间接带隙半导体性能使其成为太阳能电池的潜在竞争对手。使用BoltzTraP算法研究了温度在50 ~ 1000 K之间的热特性。此外，我们利用Gibbs软件计算了Cs2CaGeI6双卤化物钙钛矿的热力学特性。此外，所研究的Cs2CaGeI6组合在室温下具有良好的优值，表明其热力学和热电性能具有在热电技术中使用的潜力。图形抽象

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