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The discovery of novel materials for thermoelectric energy conversion haspotential to be accelerated by data-driven screening combined withhigh-throughput calculations. One way to increase the efficacy of successfullychoosing a candidate material is through its evaluation using transportdescriptors. Using a data-driven screening, we selected 12 potential candidatesin the trigonal ABX2 family, followed by charge transport property simulationsfrom first principles. The results suggest that carrier scattering processes inthese materials are dominated by ionised impurities and polar optical phonons,contrary to the oft-assumed acoustic-phonon-dominated scattering. Combined withcalculations of thermal conductivity based on three-phonon scattering, wepredict p-type AgBiS2 and TlBiTe2 as potential high-performance thermoelectricsin the intermediate temperature range for low grade waste heat harvesting, witha predicted zT above 1 at 500 K. Using these data, we further deriveground-state transport descriptors for the carrier mobility and thethermoelectric power factor. In addition to low carrier mass, high dielectricconstant was found to be an important factor towards high carrier mobility. Aquadratic correlation between dielectric constant and transport performance wasestablished and further validated with literature. Looking ahead, dielectricconstant can potentially be exploited as an independent tuning knob forimproving the thermoelectric performance.

Electronic transport descriptors for the rapid screening of thermoelectric materials