Exploration of promising thermoelectric materials in half-Heusler compounds by high throughput screening

High throughput (HT) method is a useful tool to screen high-performance thermoelectric materials. We first estimate the electronic transport performance using electronic fitness function (EFF), and calculate the electronic relaxation time using the deformation potential theory. Additionally, the lattice thermal conductivity is calculated by solving the linearized Boltzmann-Peierls transport equation of phonons with the ShengBTE package. Applying the three descriptors to half-Heusler compounds, the important family in thermoelectrics, we calculate 75 these compounds and select many promising thermoelectric materials. For these theoretically determined compounds, we successfully predict previously experimentally and theoretically investigated promising half-Heusler thermoelectric materials. Additionally, a few previously unreported half-Heusler compounds are predicted as promising thermoelectric materials, respectively. Our work provides the new thermoelectric candidates with perfect crystalline structure for the future investigations.