Thermoelectric and topological properties of half-Heusler compounds ZrIrX(As,Sb, Bi)

The strain dependent electronic structures, thermoelectric and topological properties of the half-Heusler compounds ZrIrX(X=As, Sb, Bi) are investigated by the first-principle calculations. At the equilibrium lattice constants, all the three compounds are trivial insulators and good thermoelectric materials with the Seebeck coefficient S and the power factor over relaxation time $S^2\sigma /\tau$ as large as 1180 (μV/K) and 4.1 (${10}^{11}W{m}^{?1}{K}^{?2}{s}^{?1}$), respectively. The compressive strain enhances the band gap, while the tensile strain decreases the band gap. At some specific tensile strains, the compounds become Dirac-semimetals, with the s-type band ${\mathrm{\Gamma }}_6$ below p-type band ${\mathrm{\Gamma }}_8$, in the cubic phase. When we compress the a(b)-axis and elongate the c-axis of the compounds, they become the type-I Weyl semimetals. For ZrIrAs, the eight Weyl-Points (WPS) locate at (± K_x, 0, ± K_z), (0, ± K_y, ± K_z), ${\mathrm{K}}_x={\mathrm{K}}_y=0.008{\mathrm{\AA }}^{?1}$, ${\mathrm{K}}_z=0.043{\mathrm{\AA }}^{?1}$.