A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO3 perovskite

摘要

Summary An ever‐increasing demand for energy due to increasing usage is driving the scientists to find out materials for their technological applications. In this regard, thermoelectric materials are considered to be excellent candidates as energy sources. Further, for the suitability of materials in device fabrication, the study of various thermophysical parameters is always required. We have therefore tried to explore various performances of SrCeO3 perovskite, systematically using density functional theory with different potentials. The electronic band structure profile of SrCeO3 shows semiconducting behaviour in the ground state. Thermoelectric performance indicators like Seebeck coefficient, thermal conductivity, electrical conductivity, and power factor have been estimated within temperature 0 to 700 K. Interestingly, SrCeO3 displays a figure of merit value 0.27 at 700 K.