Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO(2) Phases: A Density Functional Theory Approach

[Image: see text] The significance of strontium oxide (SrO) and strontium peroxide (SrO(2)) is currently being investigated as one of the countless potential uses for green energy. However, few studies have examined the distinctive properties of several phases of SrO and SrO(2). In order to fill this research gap, we have conducted a study on their various properties through “density functional theory (DFT)” under ideal conditions. This includes the study of electronic, optical, thermodynamic, and thermoelectric properties of the above-mentioned materials. For this study, the “Quantum Espresso” tool in DFT using Perdew–Burke–Ernzerhof-generalized-gradient approximation (PBE-GGA) as the exchange–correlation functional and “Optimized Norm-Conserving Vanderbilt (ONCV)” as the pseudopotential has been used. The face-centered cubic (FCC), body-centered cubic (BCC), hexagonal-1, and hexagonal-2 phases of SrO and the tetragonal and orthorhombic phases of SrO(2) have been selected for the aforesaid study, for which some structural information has already been available. During this study, the energy band gap as an electronic property; the dielectric constant, refractive index, absorption coefficient, reflectivity, and energy loss function as optical properties; entropy, heat capacity, Debye temperature, and Debye sound velocity as thermodynamic properties; and the Seebeck coefficient, thermal conductivity, electrical conductivity, and figure of merit as thermoelectric properties have been investigated. In addition, phonon dispersion curves and formation energies have been used to confirm the dynamical stability and thermodynamic stability, respectively, for all of the materials mentioned above. The curve showed that the FCC, hexagonal-1, and hexagonal-2 phases of “SrO” are dynamically stable. These materials have good optoelectronic properties and can be used in ultraviolet sensors due to their intermediate band gap and highest material response in the ultraviolet range. In terms of thermoelectric property, the maximum value of “figure of merit” for the above material has been achieved up to 0.5. Satisfactory agreement has been found between the current findings and the known theoretical and experimental findings.