Predictions on new Cu-based ABO3 (A=Cu and B=Lu, Y) oxide-perovskite for energy storage and optoelectronic applications: A DFT study

Cu-based novel oxide-perovskite ABO3(A = Cu and B=Lu, Y) compounds have been investigated for their physical properties using the Generalized Gradient Approximation and Revised-Perdew-Burke-Ernzerhof (GGA-RPBE) exchanging correlation-functional within the density functional theory (DFT). The calculations show that both compounds comprise a cubic structure with the space group of Pm3m. The calculations also indicate that the results we have discovered represent unique compounds. Formation enthalpy computations have been used to assess the overall structural stability of both compounds. The density of states and band structure graphs for both perovskite compounds provide strong evidence of their semiconducting behavior. In-depth research is also done on optical properties such as the refractive index, extinction coefficient, absorption, reflectivity, electrical conductivity, and the energy loss function. At high-energy photons, both compounds CuLuO3 and CuYO3 show outstanding conductivity and absorption. While, at lower incident photon energy intervals, they both exhibit transparency. Based on our electronic and optical properties investigations, we have found that CuLuO3 and CuYO3 are potential candidates for use in high-energy UV, and optoelectronic technologies. [Display omitted] •A DFT study of ABO3 Oxide Perovskite Materials.•Both compounds are narrow and indirect bandgap semiconductor materials.•Optical analysis predicts the maximum absorption and minimum reflection.•Potential candidates for use in energy storage and optoelectronic applications.