Oxygen Defects in Mg-Doped SrNbO3 Perovskites: Structural Insights, Electrical Behavior, and Thermal Analysis for Energy Conversion and Storage Applications

Abstract

This study employs density functional theory (DFT) to investigate the effects of Mg substitution on SrNbO₃ and its oxygen vacancy defect variants, providing a comprehensive analysis of their structural, mechanical, electronic, and thermal properties. Structural optimization, mechanical stability assessment, and enthalpy of formation calculations confirm the overall stability of the doped systems. The results reveal that Mg incorporation enhances thermal conductivity and reduces stiffness, attributed to induced anharmonicity, while preserving the metallic nature of SrNbO₃. Band structure analysis indicates that the electronic properties are predominantly governed by Nb-O p-d hybridization, with minimal direct influence from Mg doping. Furthermore, the study highlights the crucial role of oxygen vacancies in modulating transparency, demonstrating their impact on optoelectronic performance and material growth dynamics, similar to effects observed in literature-reported SrNbO₃ doped structures and oxygen variants. These findings suggest that Mg-doped SrNbO₃ holds significant potential for advanced optoelectronic applications and next-generation transparent conducting materials.