Thermoelectric power factors of defective scandium nitride nanostructures from first principles

The thermoelectric properties of scandium nitride are strongly influenced by structural and electronic factors arising from defects and impurities. Nevertheless, the mechanisms by which these microscopic features affect transport are not yet fully understood. Experiments show a large variability in the electronic transport properties, with a strong dependence on the experimental conditions, and attempts to improve thermoelectric efficiency often lead to conflicting effects. In this work, we employ the Landauer approach to analyze the effects of different kinds of structural defects and impurities on electronic transport in scandium nitride. This approach allows us to relate the transport mechanisms to the structural and electronic modifications introduced in the lattice, with atomistic resolution. In light of these new insights, we propose a rationale relating part of the experimental variability to its microscopic origin.