MgSrSi-Type Compounds as a Possible New Family of Thermoelectric Materials

We calculated electronic structures and transport properties of 33 Zintl phase compounds M¹M²X (M¹, M² = Li, Na, Mg, K, Ca, Rb, Sr, Ba; X = Si, Ge, As, Se, Sn, Sb, Te, Pb, Bi) having orthorhombic MgSrSi-type (PbCl₂-type) structure. These compounds were calculated to be narrow-gap semiconductors or semimetals. By comparison with known thermoelectric materials, our analysis showed that these compounds are promising candidate new thermoelectric materials, when heavily doped with holes or electrons. The weak chemical bonds and the variety in constituent elements indicate the possibility to achieve high thermoelectric figure of merit.