Excellent Thermoelectric Performance of the Metal Sulfide CuTaS<sub>3</sub>
Aamir Shafique, Hala Aboushehada, Abdus Samad, Udo Schwingenschlögl
Abstract
We use the ab initio scattering and transport method for computing the electronic transport properties of the ternary compound CuTaS3. Both the valence and conduction band edges show band convergence, resulting in high p- and n-type thermoelectric power factors, respectively. We find that polar optical phonon scattering and ionized impurity scattering significantly reduce the carrier mobilities. The lattice thermal conductivity is low due to low phonon group velocities. The combination of the high power factors with the low lattice thermal conductivity leads to high p- and n-type thermoelectric figures of merit.
Topics & Concepts
Thermoelectric effectScatteringPhonon scatteringSeebeck coefficientMaterials scienceTernary operationCondensed matter physicsCarrier scatteringThermal conductionThermoelectric materialsCharge carrierPhononElectron mobilityFigure of meritValence (chemistry)Thermal conductivityElectronic band structureSemimetalAb initioSemiconductorBand gapChemistryOptoelectronicsPhysicsThermodynamicsOpticsProgramming languageComposite materialOrganic chemistryComputer scienceAdvanced Thermoelectric Materials and DevicesChalcogenide Semiconductor Thin FilmsQuantum Dots Synthesis And Properties