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Electronic structure and optical and thermoelectric response of lead-free double perovskite BaMgLaBiO6: a first-principles study

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Abstract

The electronic structure and optical and transport properties of double perovskite BaMgLaBiO6 have been investigated theoretically with density functional theory implemented in WIEN2k code. The structure is optimized to achieve minimum energy at the ground state and optimized lattice parameters. The calculated formation energy shows the stability of the compound, which confirms the possibility of synthesis. A bandgap of 2.7 eV is calculated with the generalized gradient approximation, and further improvement, i.e., 3.8 eV, is achieved with the modified Becke–Johnson (mBJ) exchange potential. The electron density plots show both the covalent and ionic bonding between the atoms. The calculated total density of states shows good agreement with the band structure. The optical parameters are also calculated and good optical conductivity is achieved in the selected energy range. The figure of merit is achieved up to 0.71 with mBJ, which shows the suitability of the studied material for alternative energy devices. The overall response of the compound makes it a potential candidate for LEDs, lasers, power switching and thermoelectric applications.

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Acknowledgements

The authors extend their appreciation to the Research Center for Advanced Materials Science (RCAMS), King Khalid University, Saudi Arabia, for funding this work under grant number RCAMS/KKU/012-22

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Authors and Affiliations

  1. Department of Physics, Riphah International University, Lahore, Pakistan

    Junaid Munir, Muhammad Jamil & Hamid Ullah

  2. Physics Department, Science College, Al-Muthanna University, Samawh, 66001, Iraq

    Ahmed S. Jbara

  3. Department of Physics, University of Management and Technology, Lahore, Pakistan

    Hudabia Murtaza & Quratul Ain

  4. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia

    H. Elhosiny Ali

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  1. Junaid Munir
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  2. Muhammad Jamil
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Munir, J., Jamil, M., Jbara, A.S. et al. Electronic structure and optical and thermoelectric response of lead-free double perovskite BaMgLaBiO6: a first-principles study. J Comput Electron 22, 1482–1494 (2023). https://doi.org/10.1007/s10825-023-02073-1

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