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.