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The electronic structure, electronic charge density, optical and thermoelectric properties of Mo and Rh based triple perovskite semiconductors Ba3CaNb2O9 for low-cost energy technologies

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Abstract

To improve the performance of materials, we employ first-principles techniques based on density functional theory (DFT) implemented in the Wien 2k code to study perovskites Ba3CaAx2O9. We used the Birch-Murnaghan fit, tolerance factor, and formation energy to determine the structural stability of these materials. Structurally stable compounds Ba3CaAx2O9 have a tolerance factor of 0.7, 1.1, and 0.9, respectively, and a formation energy of −3.04 eV, −1.98, and −1.12 eV. We used the proposed mBJ+U potential to assess the properties of the present materials, providing insight into their nature. Band gaps of 1.5–3.2 eV for Ba3CaAx2O9 (Ax = Nb, Mo, Rh) indicate that they are indirect semiconductors. We also calculate the density of states (DOS) for both materials, and our results for the energies of the band gaps agree with those from the band structure. Absorption and optical conduction are observed to occur in the UV region, and all investigated materials are transparent to low-energy photons. Our investigation into the optical characteristics of these materials suggests they could be promising candidates for application in optoelectronic devices. Finally, the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit have been calculated to investigate the thermoelectric efficiency of the triple perovskites based on semi-classical Boltzmann theory. The findings suggest that triple perovskites may be a promising candidate for optoelectronic and thermoelectric applications.

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Funding

Researchers would like to thank the Deanship of Scientific Research Qassim University for the publications of this project.

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Authors and Affiliations

  1. Department of Physics, College of Science and Arts, Qassim University, Alasyah, Saudi Arabia

    Belqees Hassan

  2. Department of Physics, Faculty of Science, Ibb University, Ibb, Yemen

    Belqees Hassan

  3. Department of Physics, University of Sargodha, Sargodha, 40100, Pakistan

    Muhammad Irfan

  4. Institute of Physics and Technology, Ural Federal University, Mira Str.19, 620002, Yekaterinburg, Russia

    Muhammad Aslam & Evgeny Buntov

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  1. Belqees Hassan
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  2. Muhammad Irfan
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  4. Evgeny Buntov
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Contributions

The Authors, BH and MI, suggested the idea and calculated the electronic and thermoelectric properties of the material. MA and EB helped to write the initial draft and helped to improve the manuscript till the final version. The manuscript was written through the contributions of all authors. All authors have approved the final version of the manuscript.

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Correspondence to Muhammad Irfan.

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Hassan, B., Irfan, M., Aslam, M. et al. The electronic structure, electronic charge density, optical and thermoelectric properties of Mo and Rh based triple perovskite semiconductors Ba3CaNb2O9 for low-cost energy technologies. Opt Quant Electron 56, 398 (2024). https://doi.org/10.1007/s11082-023-06181-x

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