Computational Study of Structural and Optoelectronic Properties of Ternary Alkaline Earth Metal (Ba)-Based Silicon and Carbon Oxide Perovskites.

We carry out a computational investigation of the alkaline-earth (Ba)-based silicon and carbon oxide perovskites (BaSiO₃ and BaCO 3) with the aim of their potential in wide-ranged applications. Exploiting the density functional theory (DFT) coded within Wien2K, we study the structural, electronic, and optical properties of these compounds. Modified Becke–Johnson (mBJ) potential, the established approach for obtaining accurate results, is employed to carry out the electronic investigation. With a simple cubic structure, we find that these materials exhibit metallic properties, as revealed by their mutually consistent band structure profiles and density of states. The valence band minima and conduction band maxima overlap at the Γ point in the band structure. We analyze the total and partial density of states to determine the proportional contributions of each atom, both in total and within individual subshells, such as the p - and d -subshells in the case of the partial density of states. In our investigation of the optical properties of these materials over the energy range of 0–14 eV, we find that they effectively absorb ultraviolet and visible (UV–Vis) light. This shows that the studied compounds have potential applications in luminescence and devices requiring absorption in the UV range. BaCO₃ demonstrates more absorption spectra than the BaSiO₃ versus photon energy ranging from 1.7 to 3.1 eV (visible range), suggesting that the BaCO₃ is more suitable than BaSiO₃ for applications that require UV absorption such as sunscreen, UV-blocking films, photodetectors and UV sensors and medical applications. We also find that BaCO₃ with a higher refractive index (11) compared to BaSiO₃ (4.2), is denser than BaSiO₃, resulting in a lower speed of light within the material. This suggests that BaCO₃ is more promising than BaSiO₃ for applications in eyewear. We infer that this study will guide and stimulate experimental investigations into these materials, given their potential for various applications. [ABSTRACT FROM AUTHOR]