Electronic transport descriptors for the rapid screening of thermoelectric materials
Tianqi Deng, Jose Recatala‐Gomez, Masato Ohnishi, D. V. Maheswar Repaka, Pawan Kumar, Ady Suwardi, Anas Abutaha, Iris Nandhakumar, Kanishka Biswas, Michael B. Sullivan, Gang Wu, Junichiro Shiomi, Shuo‐Wang Yang, Kedar Hippalgaonkar
Abstract
We use efficient first principles calculation of carrier scattering times to derive transport descriptors for mobility and thermoelectric powerfactor. Low carrier mass and high dielectric constant are critical, validated on promising ABX 2 compounds.
Topics & Concepts
Thermoelectric effectThermoelectric materialsDielectricMaterials sciencePhononElectron mobilityCharge carrierCondensed matter physicsScatteringThermal conductivityPhonon scatteringOptoelectronicsThermodynamicsPhysicsOpticsComposite materialAdvanced Thermoelectric Materials and DevicesThermal properties of materialsMachine Learning in Materials Science