Structural and optoelectronic investigations of AGeO₃ (A=Mg,Cd) perovskites: A first-principles study

In this investigation, we utilized density functional theory-based ab initio methodologies, as articulated within the Wien2k computational framework, to conduct a comprehensive analysis of the structural, elastic, electrical and optical properties of the perovskite compounds AGeO 3 ([Formula: see text], Cd). This rigorous inquiry sought to elucidate the intrinsic attributes of these materials, providing a deeper understanding of their fundamental physical and chemical behaviors. This study employed the PBE-GGA approximation, highlighting the potential of its applications in optoelectronics. Our structural analysis primarily focused on the bulk modulus B and lattice parameters. We evaluated the stability of these materials by analyzing their energy of formation and elastic properties, specifically the elastic constants (C[Formula: see text], C[Formula: see text] and C[Formula: see text]). Additionally, we investigate mechanical moduli, including Young’s modulus E, the Poisson ratio [Formula: see text], the Debye temperature ([Formula: see text]) and the shear modulus (G). Indirect bandgap values of 0.242[Formula: see text]eV, 0.154[Formula: see text]eV for AGeO 3 (A[Formula: see text] [Formula: see text] [Formula: see text]Mg/Cd) were revealed by electronic properties. The optical characteristics include the complex dielectric function ([Formula: see text], [Formula: see text]), absorption coefficient ([Formula: see text]), refractive index (n), and refractivity (R), which make them useful for certain applications, such as layers in perovskite solar cells. Consequently, future experimental studies would benefit from this theoretical investigation.