Density functional theory studies on thermoelectric properties of d element Hf doping on a site of CaMnO₃

Abstract

Effect of dopant on thermoelectric properties of CaMnO₃ was investigated. The thermoelectric properties for compound CaMnO₃ where doped with Hafnium was calculated by using Density Functional Theory (DFT) in Quantum ESPRESSO and BoltzTraP software’s. All interstitial dopants do not affect the semi metallic behaviour of the parent compound. The thermoelectric parameters which are Seebeck coefficient (S), thermal conductivity (K) and electrical conductivity (σ) was analysed for different number of doping element. The ionic size of interstitial dopant does not affect Seebeck coefficient and the dimensionless thermoelectric figure of merit (ZT) value. However, it does not affect the electrical conductivity and thermal conductivity as both values was increased when temperature increased. Then, all the parameters were used to generate the ZT value for each compound.