Investigating the Optoelectronic Properties of 2-D and 3-D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach

Abstract

The CaTiO₃ has been extensively investigated as a highly promising optical material mostly for its optoelectronic properties and its function as a host for transition metals doped in the CaTiO₃. Electronic and optical properties of CaTi_1−xCu_xO₃ (2-D and 3-D) have been thoroughly analyzed using first-principles calculations based on Density Functional Theory (DFT). The calculations of these properties in both 2-D and 3-D configurations have performed by the use of generalized gradient approximation plus Hubbard (GGA + U). The electronic characteristics including the electronic band structure, partial density of states, and total density of states have been meticulously computed for CaTi_1−xCu_xO₃ in both 2-D and 3-D. Upon analyzing the obtained results, we investigated that conduction and valence bands overlapped for both 2-D and 3-D structures revealing the metallic nature. We observed transitions mainly attributed to Cu-d, Ti-d, Ti-p, and O-p orbitals in both 2-D and 3-D configurations. Discussion delves into the significance of electronic band structure calculations in understanding optical properties. Peaks in the energy loss function are observed at 13 eV in both cases referred to the plasmon energy. Static values of the dielectric functions, extinction coefficient, reflectivity, and refraction are also computed. Our obtained results showed that the CaTi_1−xCu_xO₃ compound in 3-D form is more apt for optoelectronic devices and UV-LED applications.