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Physical Properties of Ba2XIO6 (X = Ag, Na) Double Perovskite Oxides for Energy Harvesting Devices

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Abstract

Herein, we have presented systematic DFT calculations for physical properties of barium-based periodate double perovskite oxides Ba2AgIO6 and Ba2NaIO6 in cubic phase. Our calculations show that both compounds are stable in cubic phase with tolerance factor (τG) of 0.96/0.92 for Ag/Na based studied compounds. Optimization spectra reveal the nonmagnetic nature with lattice constants 8.46/8.48 Å for Ba2(Ag/Na)IO6 DPs. Band gaps (Eg) for both compounds calculated with modified Becke–Johnson (mBJ) potential are recorded as 1.9 eV and 3.2 eV, respectively. Furthermore, optical parameters have been calculated, which reveals the Ba2AgIO6 as a potential candidate for solar energy harvesting, while the wide optical band gap of Ba2NaIO6 makes it suitable for UV sensors. Variations of temperature dependent thermal conductivity (κ), electrical conductivity (σ), see-beck coefficient (S), power factor (PF) and figure of merit (ZT) have also been investigated. Recorded ZT values are 0.63 and 0.75 for Ba2AgIO6 and Ba2NaIO6, respectively, paired with strong optical absorption which suggest that both compounds are potential candidate for different optoelectronic and thermoelectric devices for energy harvesting.

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Acknowledgements

The author (M. Yaseen) is thankful to Higher education commission (HEC) of Pakistan for funding through project No: 6410/Punjab/NRPU/R&D/HEC/2016.

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Authors and Affiliations

  1. Spin Opto-Electronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture Faisalabad, Faisalabad, 38040, Pakistan

    Muhammad Zafarullah Kazim, Muhammad Yaseen & Abdul Ghaffar

  2. Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, 38040, Pakistan

    Ijaz Ahmad Bhatti

  3. Department of Physics, Virtual University of Pakistan, Faisalabad campus, 38000, Pakistan

    Muhammad Zafarullah Kazim

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  1. Muhammad Zafarullah Kazim
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Kazim, M.Z., Yaseen, M., Ghaffar, A. et al. Physical Properties of Ba2XIO6 (X = Ag, Na) Double Perovskite Oxides for Energy Harvesting Devices. Arab J Sci Eng 48, 779–787 (2023). https://doi.org/10.1007/s13369-022-06985-1

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