RESEARCH ARTICLE
Oxygen Defects in Mg-Doped SrNbO3 Perovskites: Structural Insights, Electrical Behavior, and Thermal Analysis for Energy Conversion and Storage Applications
Fadiyah Antar Makin,
Saad Tariq,
Hussain J. Alathlawi,
Fadiyah Antar Makin
Department of Physical Sciences, Physics Division, College of Science, Jazan University, Jazan, Saudi Arabia
Search for more papers by this authorCorresponding Author
Saad Tariq
Faculty of Science and Technology, Department of Physics, University of Central Punjab, Lahore, Pakistan
Correspondence: Saad Tariq ([email protected])
Search for more papers by this authorHussain J. Alathlawi
Department of Physical Sciences, Physics Division, College of Science, Jazan University, Jazan, Saudi Arabia
Search for more papers by this authorFadiyah Antar Makin,
Saad Tariq,
Hussain J. Alathlawi,
Fadiyah Antar Makin
Department of Physical Sciences, Physics Division, College of Science, Jazan University, Jazan, Saudi Arabia
Search for more papers by this authorCorresponding Author
Saad Tariq
Faculty of Science and Technology, Department of Physics, University of Central Punjab, Lahore, Pakistan
Correspondence: Saad Tariq ([email protected])
Search for more papers by this authorHussain J. Alathlawi
Department of Physical Sciences, Physics Division, College of Science, Jazan University, Jazan, Saudi Arabia
Search for more papers by this authorFirst published: 11 June 2025
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.
Open Research
Data Availability Statement
The data that support the findings of this study are available from the corresponding author upon reasonable request.
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