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.