Thermoelectric properties of SbNCa3 and BiNCa3 for thermoelectric devices and alternative energy applications

Thermoelectric properties of two antiperovskites SbNCa3 and BiNCa3 are calculated using first principles calculations. High values of Seebeck coefficients are observed for these materials. Electrical and thermal conductivities are also calculated. Increase in thermal conductivity and decrease in electrical conductivity are found with increasing temperature. The maximum values of thermal conductivity are 92×1014  W/m K s and 88×1014  W/m K s for SbNCa3 and BiNCa3 respectively at a temperature of 900 K. The peak values of 5×1020/Ω m s and 5.2×1020/Ω m s are achieved for n-type SbNCa3 and BiNCa3 respectively at a temperature of 300 K. Figure of merit is achieved for these materials at room temperature which shows that these materials can be useful for thermoelectric devices and alternative energy sources.