Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance.

ABSTRACT: Discovery of thermoelectric materials has long been realized by the Edisonian trial and error approach. However, recent progress in theoretical calculations, including the ability to predict structures of unknown phases along with their thermodynamic stability and functional properties, has enabled the so-called inverse design approach. Compared to the traditional materials discovery, the inverse design approach has the potential to substantially reduce the experimental efforts needed to identify promising compounds with target functionalities. By adopting this approach, here we have discovered several unreported half-Heusler compounds. Among them, the p-type TaFeSb-based half-Heusler demonstrates a record high ZT of ~1.52 at 973 K. Additionally, an ultrahigh average ZT of ~0.93 between 30

SUBMITTER: Zhu H 

PROVIDER: S-EPMC6336844 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature