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We perform a comparative study on thermoelectric performance ofantiperovskite oxides $Ae_3Tt$O and nitrides $Ae_3Pn$N ($Ae=$ Ca, Sr, Ba; $Tt=$Ge, Sn, Pb; $Pn=$ As, Sb, Bi) by means of first-principles calculation. As forthe oxides with the cubic structure, Ca$_3$GeO with a sizable band gap exhibitshigh thermoelectric performance at high temperatures, while Ba$_3$PbO withDirac cones without the gap is favorable at low temperatures. The latter highperformance owes to high valley degeneracy including the multiple Dirac conesand the valleys near the $\Gamma$ and R points. For the nitrides with the cubicstructure, insulator with strong quasi-one-dimensionality exhibits highthermoelectric performance. We also find that the orthorhombic structuraldistortion sometimes sizably enhances thermoelectric performance, especiallyfor Ba$_3$GeO and Sr$_3$AsN where the high valley degeneracy is realized in the$Pnma$ phase. Our calculation reveals that antioerpvskites offer a fertileplayground of various kinds of characteristic electronic structure, whichenhance the thermoelectric performance, and provides promising candidates ofhigh-performance thermoelectric materials.

physical review applied

Comparative first-principles study of antiperovskite oxides and nitrides  as thermoelectric material: multiple Dirac cones, low-dimensional band  dispersion, and high valley degeneracy