https://doi.org/10.1140/epjb/s10051-024-00847-5
Regular Article - Mesoscopic and Nanoscale Systems
DFT exploration of structural, optoelectronic, thermoelectric and mechanical properties of Protactinium-Based Oxide Perovskites APaO3 (A = Li, Na, K) for optoelectronic applications
1
Department of Physics, University of Okara, Okara, Pakistan
2
Institute of Physics, Bahauddin Zakariya University, Multan, Pakistan
3
Institute of Molecular Physics, Polish Academy of Sciences, Poznan, Poland
4
Department of Physics, Abdul Wali Khan University Mardan, Mardan, Pakistan
5
Department of Chemistry, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia
6
Department of Zoology, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia
Received:
22
February
2024
Accepted:
11
December
2024
Published online:
29
December
2024
In recent years, there has been a bolstering inclination towards the exploration of ternary perovskite oxide materials, owing to their extensive utilization in optoelectronic appliances. The potential for improving optoelectronic devices is examined in this study by examining the effects of the substitution of Li and Na cations at the A-site of KPaO3 oxide perovskite. This article provides a thorough investigation using the density functional theory (DFT) for the structural, optoelectronic, thermoelectric and mechanical behavior of APaO3 (A = Li, Na, and K). Different approximations, including Perdew–Bruke–Ernzerhof generalized gradient approximation (PBE-GGA), Trans-Balha Modified Becke-Johnson (TB-mBJ), and Local Spin Density Approximation (LSDA), were employed in finding out the bandgap of APaO3 (A = Li, Na, and K). LiPaO3 and NaPaO3 possess a direct bandgap, whereas KPaO3 possesses an indirect bandgap upon implementation of all potentials. It is reported that all materials have a wide bandgap (> 3 eV) and semi-conducting nature. To comprehend the optical and thermoelectric behavior of the investigated materials optical and thermoelectric properties are enumerated for the mentioned materials. Our current study offers a significant roadmap to determine structural, optoelectronic, thermoelectric and mechanical characteristics to help researchers better understand a range of physical phenomena and to urge device designers to use these materials in Optoelectronic and thermoelectric devices.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
