Abstract:
Thermoelectric (TE) materials which convert temperature gradients directly into electricity and vice versa, have received renewed interest for waste heat recovery and refrigeration applications.Their outstanding reliability due to the lack of moving parts makes them attractive candidates for a series of applications. However, today's thermoelectric devices are limited by their low efficiency and high costs. The electronic structure, electrical conductivity, thermal conductivity, carrier mobility and Seebeck coefficient of a Zintl Compounds were calculated using computational methods. Density –functional theory combined with quantum ESPRESSO code and VASP were employed to determine the elastic constant, the valence band and the minimum energy structure.The bulk modulus was determined and results compared with the available theoretical and experimental data.
