|About this Abstract
||2021 TMS Annual Meeting & Exhibition
||Alloys and Compounds for Thermoelectric and Solar Cell Applications IX
||Generalizing the Concept of Rattling to Design Thermoelectric Materials
||David Singh, Zhenzhen Feng, Yuhao Fu
|On-Site Speaker (Planned)
The factors that affect the thermal conductivity of semiconductors is a topic of great scientific and practical interest, especially in relation to thermoelectrics. Key developments have been the concept of the phonon-glass-electron-crystal (PGEC) and the related idea of rattling to achieve this. We use first principles phonon and thermal conductivity calculations in order to explore the concept of rattling for stoichiometric ordered half-Heusler compounds. These compounds can be regarded as filled zinc blende materials, and the filling atom could be viewed as a rattler if it is weakly bound. This generalizes that concept of rattling and leads to the prediction of new low thermal conductivity semiconductors.