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First-principles Investigations of Structural, Thermodynamic, Optoelectronic and Thermoelectric Properties of Rb2CuMF6 (M = As3+, Bi3+) Eco-friendly Halide Double Perovskites: Materials for Green Energy Applications

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Abstract

Lead-free halide double perovskites (HDPs) have emerged as aspirant members of the optoelectronic and thermoelectric (TE) materials family due to their non-toxicity, tunable and noticeable performances. Herein, the structural, mechanical, thermodynamic, optoelectronic, and TE properties of novel Rb2CuMF6 (M = As3+, Bi3+) HDPs are comprehensively investigated. This study has been performed using accurate first principle calculations with the Boltzmann transport theory. The evaluated elastic constants ensure their structural and thermal stability in cubic phase and anisotropic with ductile behavior. Using Tran-Balaha modified Becke-Johnson (TB-mBJ-GGA) potential, indirect semiconducting band gaps of 1.43 eV and 1.27 eV are recorded for Rb2CuAsF6, and Rb2CuBiF6, respectively. Correlated analyses of the wavelength-dependent optical properties are conducted. The studied HDPs exhibited different optical absorption abilities in both UV and VIS working regions. Besides, the entire TE properties are addressed for n- and p-type doping in a wide operating temperature range. The p-type doping is found to be effective in enhancing the TE performances of both HDPs. The highest figure of merit (ZT)max = 0.994 is recorded at 300 K for intrinsic Rb2CuMF6 (M = As3+, Bi3+). Accordingly, the favorable combination of the present outcomes makes Rb2CuMF6 (M = As3+, Bi3+) an interesting candidate for widespread optoelectronic and TE applications in a wide working temperature range.

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Acknowledgements

The authors extend their sincere appreciation to Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2024R71), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia. This study is supported via funding from Prince Sattam bin Abdulaziz University project number (PSAU/2024/R/1445).

Funding

Princess Nourah bint Abdulrahman University, Project number (PNURSP2024R71). Prince Sattam bin Abdulaziz University project number (PSAU/2024/R/1445).

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Authors and Affiliations

  1. Ibn Zohr University, Agadir, 8000, Morocco

    Abderrazak Boutramine

  2. Palestinian Ministry of Education and Higher Education, Nablus, Palestine

    Samah Al-Qaisi

  3. Department of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia

    Saidi Samah

  4. Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Sciences of Monastir, Avenue de l’Environnement, Monastir, 5019, Tunisia

    Saidi Samah

  5. Department of Physics, Faculty of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia

    Afaf Khadr Alqorashi

  6. Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia

    Tahani A. Alrebdi

  7. Physics Department, College of Science, Jouf University, Sakaka, Saudi Arabia

    Mohammed Ezzeldien

  8. Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur, 5400, Bangladesh

    Md. Ferdous Rahman

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Contributions

A.B: Conceptualization, Formal analysis, Methodology, Writing – original draft, Writing – review & editing. S.A: Data curation, Writing – review & editing, Visualization, Investigation, Software. S.S: Data curation, Writing – review & editing. A.K.A: Data curation, Writing – review & editing. T.A. A: Data curation, Writing – review & editing. S.B: Data curation, Writing – review & editing. M.E: Writing – review & editing, Methodology. M.F.R: Visualization, Data curation.

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Correspondence to Abderrazak Boutramine or Samah Al-Qaisi.

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Boutramine, A., Al-Qaisi, S., Samah, S. et al. First-principles Investigations of Structural, Thermodynamic, Optoelectronic and Thermoelectric Properties of Rb2CuMF6 (M = As3+, Bi3+) Eco-friendly Halide Double Perovskites: Materials for Green Energy Applications. J Inorg Organomet Polym (2024). https://doi.org/10.1007/s10904-024-03124-1

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