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Impact of Halide Ion Occupancy on Thermodynamic, Mechanical, Electro-optic, and Electron Transport Characteristics of Rb2CuAsX6 (X = F, Cl, Br) Double Perovskites Using Density Functional Theory

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Abstract

This work utilizes density functional theory (DFT) to analyze the structural, thermodynamic, mechanical, electro-optic, and electron transport characteristics of Rb2CuAsX6 (X = F, Cl, Br) perovskites. The impact of occupancy of different halide ions at the X-site on the thermodynamic, mechanical, optical, and thermoelectric response of studied compounds has also been evaluated. The investigation of the elastic parameters and formation energy has confirmed that the examined perovskites are cubic in structure, stable, and ductile. The thermodynamic characteristics that rely on temperature are estimated using the quasi-harmonic Debye approach. The thermal features such as entropy, heat capacity, and Debye temperature are calculated and analyzed to assess the stability at elevated temperatures and the suitability of compounds for industrial applications. The band structure computations identified Rb2CuAsF6, Rb2CuAsCl6, and Rb2CuAsBr6 are p-type semiconductors with indirect band gaps of 1.25, 1.10, and 0.83 eV, respectively, which decreases while substituting F with Cl and Br. The optical characteristics such as strong optical absorption (> 105 cm−1) and minimal dispersion in the visible and ultraviolet spectrum highlight their suitability for solar energy conversion and optoelectronics. Additionally, thermoelectric characteristics have been determined, showing a higher thermoelectric figure of merit (ZT) value of 0.80, 0.79, and 0.78, respectively, at room temperature. Our research anticipates these perovskite combinations exhibit superior photoelectric and thermoelectric efficiency, rendering them potential prospects for advanced photovoltaic and thermoelectric devices.

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Data Availability

The corresponding author will provide the data generated during the study upon a reasonable request.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through a large group Research Project under grant number RGP2/358/44. This research was funded by the Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2024R7), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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  1. Centre for Advanced Studies in Physics, GC University Lahore, Lahore, 54000, Pakistan

    Ahmad Ayyaz & G. Murtaza

  2. Department of Radiological Sciences, College of Applied Medical Sciences, King Khalid University, Abha, Saudi Arabia

    Youssef Bakkour

  3. Department of Chemistry, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), P.O. Box 84428, Riyadh, 11671, Saudi Arabia

    Murefah mana Al-Anazy

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Ahmad Ayyaz: Conceptualization, Writing-original draft, Review & editing. Figures and Tables G. Murtaza: Formal analysis, Supervision. Youssef Bakkour: Validation, Visualization. Murefah mana Al-Anazy: Data curation, Investigation, Software.

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Ayyaz, A., Murtaza, G., Bakkour, Y. et al. Impact of Halide Ion Occupancy on Thermodynamic, Mechanical, Electro-optic, and Electron Transport Characteristics of Rb2CuAsX6 (X = F, Cl, Br) Double Perovskites Using Density Functional Theory. J Inorg Organomet Polym (2024). https://doi.org/10.1007/s10904-024-03079-3

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  • DOI: https://doi.org/10.1007/s10904-024-03079-3

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