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

초록

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) (A=Mg, 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-11, C-22 and C-44). Additionally, we investigate mechanical moduli, including Young's modulus E, the Poisson ratio sigma, the Debye temperature (theta(D)) and the shear modulus (G). Indirect bandgap values of 0.242eV, 0.154eV for AGeO(3) (A = Mg/Cd) were revealed by electronic properties. The optical characteristics include the complex dielectric function (epsilon(1), epsilon(2)), absorption coefficient (alpha), 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.

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