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

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