Experimental validation of high thermoelectric performance in RECuZnP<sub>2</sub> predicted by high-throughput DFT calculations
Jan‐Hendrik Pöhls, Sevan Chanakian, Junsoo Park, Alex M. Ganose, Alexander Dunn, Nick Friesen, Amit Bhattacharya, Brea Hogan, Sabah K. Bux, Anubhav Jain, Arthur Mar, Alexandra Zevalkink
Abstract
Predictions of high thermoelectric performance in RECuZnP<sub>2</sub> were verified by elastic, electrical, and thermal measurements. Low thermal conductivities result from strong anharmonicity, with electron transport limited by polar optical phonons.
Topics & Concepts
Thermoelectric effectThermoelectric materialsMaterials sciencePhonon scatteringScatteringPhononCondensed matter physicsThermal conductivityElectrical resistivity and conductivityAb initioAb initio quantum chemistry methodsDensity functional theoryElectron mobilityLattice (music)Chemical physicsThermodynamicsComputational chemistryChemistryOptoelectronicsPhysicsOpticsComposite materialMoleculeAcousticsOrganic chemistryQuantum mechanicsAdvanced Thermoelectric Materials and DevicesHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity