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Optoelectronic and thermoelectric response of lead free halide double perovskites Rb2AgPX6 (X = Cl, Br, I) for energy storage applications

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Abstract

In this study, we have thoroughly examined the electro-optics and thermal properties of Rb2AgPX6 (X = Cl, Br, I), using ab-initio simulations. We find the Rb2AgPX6 (X = Cl, Br, I) have lower energies, exhibiting the favorable nature. Furthermore, we find that our studied configuration exhibits ductile nature due to higher Pugh’s ratio. Additionally, the non-negative frequencies in the phonon spectra confirm the dynamical stability of Rb2AgPX6 (X = Cl, Br, I). We observe, an indirect band gap ranging from 0.81 eV to 1.60 eV for Rb2AgPX6 (X = Cl, Br, I) uing mBJ + SOC. Moreover, the optical absorption confirm the electron transitions from the valence band to the conduction band due to sharp peak in the spectra. According to the AM 1.5 spectra, the light absorption occurs below 4.0 eV, showing the applications of Rb2AgPX6 (X = Cl, Br, I) suitable for solar cells. Furthermore, the zT value for Rb2AgSbCl6 is 0.73 and for Rb2AgSbBr6 is 0.76, exhibiting its applicability in the thermal devices at room temperature. Thus, our calculated results could be useful as a basis for future (experimental) studies that investigate the characteristics of Rb2AgSbX6 (where X = Cl, Br, I) in terms of renewable energy devices and applications.

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Data Availability

The data used in the current study are available from the corresponding author on reasonable request.

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Acknowledgments

The work was supported by Researchers Supporting Project number (RSP2024R448), King Saud University, Riyadh, Saudi Arabia.

Funding

The work was supported by Researchers Supporting Project number (RSP2024R448), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Physics, RIPHAH International University Islamabad, Lahore Campus, Lahore, Pakistan

    Farooq Ali, Mazia Asghar, Hafiza Sumaira Waheed & Hamid Ullah

  2. Laboratory of Theoretical and Experimental Physics, Department of Physics, Baha-Ud-Din Zakariya University, Multan, 60800, Pakistan

    M. Junaid Iqbal Khan

  3. Department of Physics and Applied Mathematics, Pakistan Institute of Engineering and Applied Sciences Nilore, Islamabad, Pakistan

    Ghiyas Anwar

  4. Department of Physics, GC University, Faisalabad, Pakistan

    Ghiyas Anwar

  5. School of Physics and Electronic Engineering, Jiangsu University, Zhenjiang, 212013, Jiangsu, China

    Mehran Amin

  6. Chemistry Department, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia

    Saikh Mohammad Wabaidur

  7. Multiscale Materials Modeling Laboratory, Department of Physics, University of Ulsan, Ulsan, 44610, Republic of Korea

    Young-Han Shin

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  1. Farooq Ali
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Ali, F., Asghar, M., Waheed, H.S. et al. Optoelectronic and thermoelectric response of lead free halide double perovskites Rb2AgPX6 (X = Cl, Br, I) for energy storage applications. Opt Quant Electron 56, 1094 (2024). https://doi.org/10.1007/s11082-024-07005-2

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