Structural, electronic, optical and thermoelectric analysis of perovskites XRuO3 (X=Ca, Sr)

Abstract

In the present work, first principles calculations were applied to study the structural, electronic, optical and thermoelectric properties of perovskites (XRuO3; X = Ca, Sr) for the first time. The CaRuO3 and SrRuO3 are semiconductor materials with an average band gap of 1.27 eV and 0.27 eV, respectively. The dielectric function of CaRuO3 and SrRuO3 perovskites, which gives response to light in the infrared and visible region, represents its application in the optical devices. To extensively study the optical properties of CaRuO3 and SrRuO3 semiconductor material, we have discussed the dielectric constant and energy loss function in detail. The thermoelectric properties such as Seebeck coefficient, thermal conductivity and electrical conductivity as a function of chemical potential are investigated for both perovskites CaRuO3 and SrRuO3, using BoltzTrap code. The calculated values of Seebeck coefficients are 700 μV/K (CaRuO3) and 500 μV/K (SrRuO3) are much higher than the reported one. The exciting thermoelectric properties show that CaRuO3 and SrRuO3 semiconductor material can be a potential candidate for the thermoelectric application. The obtained results are in close agreement with the experimental data and existing literature.