Carrier scattering considerations and thermoelectric power factors of half-Heuslers

The electronic and thermoelectric (TE) transport properties of 13 n-type and p-type half-Heusler alloys are computationally examined using Boltzmann transport. The electronic scattering times resulting from all relevant phonon interactions and ionized impurity scattering (IIS) are fully accounted for using ab initio extracted parameters. We find that at room temperature the average peak TE power factors (PFs) of all materials we examine reside between 5 and 10 mW mK⁻². We also find that the combination of IIS and the long range polar optical phonon (POP) scattering is more influential in determining the electronic transport and PF over all other non-polar phonon interactions (acoustic and optical phonon transport). In fact, the combination of POP and IIS determines the thermoelectric power factor of the half-Heuslers examined on average by about 65%. The results highlight the crucial impact of Coulombic scattering processes (POP and IIS) on the TE properties of half-Heusler alloys and provide profound insight for understanding transport, which can be applied widely in other complex bandstructure materials. In terms of computation expense, the computationally cheaper POP and IIS provide an acceptable first-order estimate of the power factor of these materials, while the non-polar contributions, which require more expensive ab initio calculations, could be of secondary importance.