Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO₃ via Density Functional Theory Approach

Abstract

A thorough analysis of the structural, elastic, electronic, and optical properties of ScCuO3 perovskite is conducted using density functional theory. The compound's structural and mechanical stabilities are established under pressure. The values of Pugh's ratio (B/G) and the Zener anisotropy factor indicate that ScCuO3 displays ductile behavior and elastic anisotropy under varying pressures. The metallic behavior of ScCuO3 is confirmed by its electronic band structure, which shows that a few valence bands intersect the Fermi level. The Cu‐3d and O‐2p orbitals overlap near the Fermi level, which is found from the density of states diagram. It is also proclaimed that the Cu‐3d states strongly hybridized with O‐2p states are observed under applied pressure. Various optical properties (dielectric function, photoconductivity, absorption coefficient, loss function, reflectivity, and refractive index) are also analyzed. The compound has the highest reflectivity and is found in the low‐energy region, making it suitable as a coating material for reducing solar heating. The absorption spectra and optical conductivity indicate the metallic nature of ScCuO3, which is supported by the calculations of the electronic band structure. The current study explores the potential applications of ScCuO3 in various optoelectronic devices.