Thermoelectric properties of BaFe₂As₂ and Ba₂FeAs₂ Compounds

Thermoelectric devices, which convert heat to electricity, could play an important role in supplying a rapidly increasing global energy demand. The objective for this project was to calculate the thermoelectrical properties for BaFe₂As₂ and Ba₂FeAs₂ compounds. The thermoelectric nature of these compounds were confirmed by calculating the thermoelectric parameters such as electrical conductivity, resistivity, Seebeck coefficient, and power factor at temperature (100K-800K) in steps of 100K, by using Boltzmann transport theory (BoltzTrap). The calculations were carried out by means of the all-electron full potential-linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code.The structural parameters were derived from the experimentally derived parent compound namely Ba₂ZnAs₂ for Ba₂FeAs₂. The structural and positional parameters are optimized from the experimentally reported values for BaFe₂As₂ compound and agreed well with the available literature. From our results it is observed that Ba₂FeAs₂ is a good thermo electric material than BaFe₂As₂. The properties of this material can further be enhanced by doping.