Comprehensive study of Cesium-Tantalum Oxide for electronic, optical and thermoelectric properties under the effect of pressure for energy applications

Abstract

The perovskites are important class of materials which are utilized for memory as well as spintronic devices. The thermoelectric response calculations for some perovskite oxides are also reported but their attributes under pressure had not really been touched. This study covers the repercussions of pressure on structure, electronic dispersions, optical constants and transport parameters of CsTaO3 perovskite oxides in cubic phase by employing semi-classical Boltzmann theory. The CsTaO3 was previously reported dynamically stable through optimization of energy against volume and phonon properties at ambient pressure conditions, having wide (direct) energy gap of 2.90 eV. This gap is decreasing with increasing pressure and behaves like the interesting diluted magnetic semiconductors. The comprehensive insights of the imaginary part of dielectric constant is predicting it’s utility in optoelectronic devices and sensors. The different transport parameters are computed in the temperature range 50 K to 1200 K with 50 K step size and pressure 0–100 GPa with 10 GPa step. The calculated power factor value and optical parameter proving CsTaO3 as a latent material for energy application.