Antiperovskite compounds SbNSr3 and BiNSr3: Potential candidates for thermoelectric renewable energy generators

This letter communicates thermoelectric properties of antiperovskites SbNSr3 and BiNSr3, using ab-initio calculations. These compounds are identified as good transport materials for their narrow band gaps and dense electronic states near their Fermi levels. The peak values of Seebeck coefficient of 1590 and 1540 μV/K are observed for SbNSr3 and BiNSr3, respectively in the p-type regions, at room temperature. The figure of merit approaches unity for both materials, while their thermal conductivities increase and electrical conductivities decrease with temperature. These theoretical studies predict that these antiperovskites could be efficient materials for thermoelectric generators and need further experimental and theoretical studies.