Theory of thermoelectricity in Mg3Sb2 with an energy- and temperature-dependent relaxation time

We study the electronic transport coefficients and the thermoelectric figure of merit ZT in n-doped Mg3Sb2 based on density-functional electronic structure and Bloch–Boltzmann transport theory with an energy- and temperature-dependent relaxation time. Both the lattice and electronic thermal conductivities affect the final ZT significantly, hence we include the lattice thermal conductivity calculated ab initio. Where applicable, our results are in good agreement with existing experiments, thanks to the treatment of lattice thermal conductivity and the improved description of electronic scattering. ZT increases monotonically in our T range (300–700 K), reaching a value of 1.6 at 700 K; it peaks as a function of doping at about 3 × 1019 cm−3. At this doping, ZT > 1 for T > 500 K.