DFT exploration of structural, optoelectronic, thermoelectric and mechanical properties of Protactinium-Based Oxide Perovskites APaO3 (A = Li, Na, K) for optoelectronic applications

Muhammad Awais (), Fayyaz Hussain, Niaz Ahmad Niaz, Abdul Shakoor, Khalid Nadeem Riaz, Umair Mumtaz, Farooq Ahmad, Muhammad Shafiq, Manawwer Alam and Rizwan Wahab
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Muhammad Awais: University of Okara
Fayyaz Hussain: Bahauddin Zakariya University
Niaz Ahmad Niaz: Bahauddin Zakariya University
Abdul Shakoor: Bahauddin Zakariya University
Khalid Nadeem Riaz: University of Okara
Umair Mumtaz: Bahauddin Zakariya University
Farooq Ahmad: Polish Academy of Sciences
Muhammad Shafiq: Abdul Wali Khan University Mardan
Manawwer Alam: King Saud University
Rizwan Wahab: King Saud University

The European Physical Journal B: Condensed Matter and Complex Systems, 2024, vol. 97, issue 12, 1-14

Abstract: Abstract 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. Graphical abstract

Date: 2024
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DOI: 10.1140/epjb/s10051-024-00847-5

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