First-principles investigation of structural, elastic, electronic, and optical properties of Mg3BaO4 and Sr3CdO4 for optoelectronic applications

Abstract

This study presents a comprehensive first-principles investigation of the structural, elastic, electronic, and optical properties of Mg₃BaO₄ and Sr₃CdO₄ compounds, emphasizing their potential for optoelectronic applications. These compounds are found to be thermodynamically and mechanically stable. The electronic band structures, analyzed using the TB-mBJ method, revealed direct band gap of 2.29 eV and indirect band gap of 2.64 eV for Mg₃BaO₄ and Sr₃CdO₄, respectively. Furthermore, their optical properties, including dielectric functions, absorption coefficients, and refractive indices, indicated strong absorption in the UV region, highlighting their suitability for high-performance solar cells, optical sensors, and light-emitting devices. These findings provide critical insights into the optoelectronic potential of Mg₃BaO₄ and Sr₃CdO₄, paving the way for experimental validation and practical applications.