Calculated electric transport properties of thermoelectric semiconductors under different carrier scattering mechanisms

The widespread application of thermoelectric devices in cooling and waste heat recovery systems will be achieved when materials achieve high thermoelectric performance. However, improving thermoelectric performance is not straightforward because the Seebeck coefficient and electrical conductivity of the materials have opposite trends with varying carrier concentration. Here, we demonstrate that carrier scattering mechanism engineering can improve the power factor, which is the Seebeck coefficient squared multiplied by electrical conductivity, by significantly improving the electrical conductivity with a decreased Seebeck coefficient. The effect of engineering the carrier scattering mechanism was evaluated by comparing the band parameters (density-of-states effective mass, non-degenerate mobility) of Te-doped and Te, transition metal co-doped n-type Mg₂Sb₃ fitted via the single parabolic band model under different carrier scattering mechanisms. Previously, it was reported that co-doping transition metal with Te only changed the carrier scattering mechanism from ionized impurity scattering to mixed scattering between ionized impurities and acoustic phonons, compared to Te-doped samples. The approximately three times enhancement in the power factor of Te, transition metal co-doped samples reported in the literature have all been attributed to a change in the scattering mechanism. However, here it is demonstrated that Te, transition metal co-doping also increased the density-of-states effective mass. Here, the impact of the scattering mechanism change on the electric transport properties of n-type Mg₂Sb₃ without an effective mass increase was studied. Even without the effective mass increase, carrier scattering mechanism engineering improved the power factor, and its effect was maximized by appropriate carrier concentration tuning.