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Comprehensive exploration of halide double perovskites Cs2BʹGeCl6 (Bʹ: Zn, Cd) for affordable energy technologies: a high-throughput investigation

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Abstract

In this study, we have investigated a range of structural, elastic, electronic, optical, and thermoelectric properties of halide double perovskites Cs2BʹGeCl6 (Bʹ: Zn, Cd). Our analysis was conducted using the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) and the modified Becke–Johnson (mBJ) potential. Structural parameters were determined through optimization and analytical schemes, allowing us to precisely define the crystal structure. Elastic properties, including elastic constants, shear modulus, Young’s modulus, anisotropy factor, and Poisson’s ratio, were calculated to assess the materials’ mechanical characteristics. The electronic properties of these double perovskites reveal their semiconductor nature, characterized by an indirect energy band gap (Xv-Lc). Optical properties, including as the dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity, electron energy loss, and optical conductivity, were computed across a photon energy range up to 13.0 eV to elucidate the optical response of the materials. Additionally, we predicted the thermoelectric properties of Cs2BʹGeCl6 (Bʹ: Zn, Cd) by calculating key thermoelectric coefficients, including the Seebeck coefficient and power factor. Our findings suggest the potential suitability of Cs2BʹGeCl6 (Bʹ: Zn, Cd) double perovskites for applications in photovoltaic and thermoelectric devices.

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The dataset created and/or analyzed during the current study is available upon reasonable request from the corresponding author.

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Authors and Affiliations

  1. Département de physique, École Normale Supérieure de Bou Saâda, Bou Saâda, 28001, Algeria

    M. Caid

  2. Magnetic Materials Laboratory (MML), Faculty of exact sciences, Djillali Liabes University of Sidi Bel-Abbes, Sidi Bel-Abbes, 22000, Algeria

    M. Caid, D. Rached & H. Rached

  3. Laboratory of Modelling and Simulation of Magnetic Properties of Hetero-structures (LPMH), Faculty of Sciences and Technology, Tissemsilt University, Tissemsilt, 38000, Algeria

    Y. Rached

  4. Département des Sciences de la Matière, Faculté des Sciences et de la Technologie, Université Ahmed Ben Yahia El-Wancharisi Tissemsilt, Tissemsilt, 38000, Algeria

    Y. Rached

  5. Department of Physics, Faculty of Exact Sciences and Informatics, Hassiba Benbouali University of Chlef, Chlef, 02000, Algeria

    H. Rached

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We confirm that the manuscript has been read and approved by all named authors and that there are no other persons who satisfied the criteria for authorship but are not listed. We further confirm that the order of authors listed in the manuscript has been approved by all of us. M. Caid: Conceptualization, Investigation, Methodology, Data curation, Formal analysis, Software, Writing-original draft. D. Rached and Y. Rached: Writing-original draft and reviewing, Formal analysis, Validation, Visualization. H. Rached: Formal analysis, Review and editing, Supervision.

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Caid, M., Rached, D., Rached, Y. et al. Comprehensive exploration of halide double perovskites Cs2BʹGeCl6 (Bʹ: Zn, Cd) for affordable energy technologies: a high-throughput investigation. Opt Quant Electron 56, 980 (2024). https://doi.org/10.1007/s11082-024-06721-z

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