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Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory

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Abstract

Density functional theoretical (DFT) calculations were carried out to explore the electronic and optical properties of double ordered Ba2NaReO6, Ba2LiReO6, and Sr2LiReO6 perovskites by employing the state-of-the-art exchange-correlation potential, i.e., Tran-Blaha modified Becke-Johnson for the electronic system. The calculated electronic band structures show an indirect band gap along with a semiconductor nature. Total and partial densities of state peaks were analyzed in light of effective contributions of various electronic states. The significant optical parameters, including the components of dielectric constant, the energy loss function, the absorption coefficient, the reflectivity spectra, the refractive index, and the extinction coefficient, were computed and discussed in details for radiation up to 14 eV. Finally, we studied the inter-band contributions from the optical characteristics. Our present study might be considered as first theoretical quantitative calculations of the optical and electronic behavior in the cubic phase of double perovskite materials based on rhenium.

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Funding

This work is funded by the Higher Education Commission (HEC) of Pakistan under the National Research Program for Universities (NRPU) with project no. HEC/R&D/NRPU/2017/7876. The Deanship of Scientific Research at Majmaah University provided funding for this work under project number (RPG-2019-8).

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Authors and Affiliations

  1. Department of Physics Faculty of Engineering and Applied Sciences, RIPHAH International University I-14 Campus, Islamabad, Pakistan

    Sikander Azam

  2. Department of Physics College of Science, Majmaah University, Al-Majmaah, 11952, Saudi Arabia

    Muhammad Arshad Kamran, Thamer Alharbi & Abdul Majid

  3. Lahore Campus 14-Civic Center, Riphah International University, Near Hamdard Chowk, Township, Lahore, Pakistan

    Muhammad Waqas Iqbal, Saman Abdullah & Amjid Mahmood

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

    Muhammad Irfan

  5. Department of Physics, Abdul Wali Khan University, Mardan, 23200, Pakistan

    Muhammad Salman Khan

  6. Department of Physics College of Science, Alfaisal University, P.O. Box 50927, Riyadh, 11533, Saudi Arabia

    Souraya Goumri-Said

  7. Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000, Mascara, Algeria

    R. Khenata

  8. School of Physical Science and Technology, Southwest University, Chongqing, 400715, China

    Xiaotian Wang

Authors
  1. Sikander Azam
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  2. Muhammad Arshad Kamran
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  3. Muhammad Waqas Iqbal
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  4. Muhammad Irfan
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  5. Saman Abdullah
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  6. Amjid Mahmood
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  7. Muhammad Salman Khan
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  8. Thamer Alharbi
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  9. Abdul Majid
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  10. Souraya Goumri-Said
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  11. R. Khenata
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  12. Xiaotian Wang
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Corresponding authors

Correspondence to Sikander Azam, R. Khenata or Xiaotian Wang.

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Azam, S., Kamran, M.A., Iqbal, M.W. et al. Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory. J Mol Model 26, 158 (2020). https://doi.org/10.1007/s00894-020-04421-5

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