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Journal of Computational Electronics
Published in:

06-07-2023

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

Authors: Junaid Munir, Muhammad Jamil, Ahmed S. Jbara, Hamid Ullah, Hudabia Murtaza, H. Elhosiny Ali, Quratul Ain

Published in: Journal of Computational Electronics | Issue 5/2023

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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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Metadata
Title
Electronic structure and optical and thermoelectric response of lead-free double perovskite BaMgLaBiO6: a first-principles study
Authors
Junaid Munir
Muhammad Jamil
Ahmed S. Jbara
Hamid Ullah
Hudabia Murtaza
H. Elhosiny Ali
Quratul Ain
Publication date
06-07-2023
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 5/2023
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-023-02073-1

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