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Revealing structural, elastic, optoelectronic and thermoelectric properties of lead-free Ba2XTiO6 (X = Hf, Ce, Te) double perovskite for solar cells applications

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Abstract

The non-toxic nature, low cost, and excellent optical properties make oxide-based perovskites potential candidates for solar cell applications. The full potential linearized augmented plane wave approach is applied to explore the structural, electronic, optical, and thermoelectric properties of Ba2XTiO6 (X = Hf, Ce, and Te) for solar cell applications. As demonstrated by an elastic study, Ba2HfTiO6 is brittle, while Ba2CeTiO6 and Ba2TeTiO6 are ductile. The anisotropic values of Ba2HfTiO6, Ba2CeTiO6 and Ba2TeTiO6 are 1.14, 0.67 and 0.80 respectively. The electronic bandgap values of Ba2HfTiO6, Ba2CeTiO6, and Ba2TeTiO6 are computed as 3.44 eV, 2.96 eV, and 1.26 eV using the Tran-Blaha-modified Becke-Johnson approach. Moreover, the bandgap of Ba2TeTiO6 is compatible for solar cell applications. Optical investigation demonstrates that Ba2TeTiO6 shows maximum absorption in visible light among the studied perovskites. Lastly, the transport properties exhibit figure of merit values of 0.79, 0.75 and 0.85 for Ba2HfTiO6, Ba2CeTiO6, and Ba2TeTiO6 respectively. Consequently, with the bandgap falling in the visible region and high figure of merit among the studied perovskites, Ba2TeTiO6 emerges as the most suitable candidate for solar cell applications based on its electronic, optical, and thermoelectric properties.

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Acknowledgements

The authors would like to extend their sincere appreciation to the researcher supporting program at King Saud University, Riyadh, Saudia Arabia for funding this work under project number (RSP2024R113).

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Authors and Affiliations

  1. Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur, 63100, Pakistan

    Ibrar Ali Shah & Muhammad Shoaib

  2. Department of Physics, Government College University Faisalabad, Faisalabad, 38000, Pakistan

    Muhammad Imran

  3. Materials Simulation Research Laboratory (MSRL), Institute of Physics, Bahauddin Zakariya University Multan, Multan, 60800, Pakistan

    Niaz Ahmad Niaz, Fayyaz Hussain, Umbreen Rasheed & R. M. A. Khalil

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

    Manawwer Alam

  5. Solid State Material Research Group, School of Chemistry, University of Glasgow, Glasgow, G12 8QQ, Scotland

    Niaz Ahmad Niaz

  6. Department of Physics and Astronomy, College of Science, King Saud University, P.O. BOX 2455, 11451, Riyadh, Saudi Arabia

    Syed Mansoor Ali

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IAS Data curation, Methodology, Investigation, Formal analysis, Visualization, Writing—original draft MI Validation, Visualization NAN Methodology, Formal analysis FH Conceptualization, Investigation, Methodology, Supervision, Writing—review & editing UR Data curation, Formal analysis SMA and RMAK Conceptualization, Investigation, Methodology, Supervision, Writing— review & editing MS Investigation, Resources.

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Correspondence to Fayyaz Hussain.

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Shah, I.A., Imran, M., Niaz, N.A. et al. Revealing structural, elastic, optoelectronic and thermoelectric properties of lead-free Ba2XTiO6 (X = Hf, Ce, Te) double perovskite for solar cells applications. J Comput Electron (2024). https://doi.org/10.1007/s10825-024-02143-y

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