Abstract
First principles calculations of the electronic structure and transport properties of Zintl phase Ae2MgP n2, Ae=Ca,Sr,Ba, P n=As,Sb,Bi compounds and Mg3Sb2 are reported. These are discussed in relation to the thermoelectric performance of the compounds and specifically the optimization of carrier concentration. It is found that there are several promising compositions and that the materials that have been studied to date are not fully optimized in terms of doping and may not ultimately be the best thermoelectrics in this family. We additionally report optical properties and show that there are significant differences among the compounds arising from differences in electronic structure and that these differences should be accessible to experiment. This provides a way to test the trends observed here.
