High Thermoelectric Performance and Defect Energetics of Multipocketed Full Heusler Compounds

Abstract

Thermoelectrics are used in energy harvesting technology for power generation and refrigeration, but await breakthroughs with a higher figure of merit ($Z\phantom{\rule{0}{0ex}}T$), especially at room-to-cryogenic temperatures. Via explicit treatment of electron-phonon scattering, this study shows that multipocketed full Heusler compounds Sr${}_{2}$BiAu and Sr${}_{2}$SbAu could feature notably high theoretical $Z\phantom{\rule{0}{0ex}}T$. Stability and defects analysis also suggest that these compounds may be synthesizable and favorably $n$-type. A successful experimental realization of these compounds could pave new grounds in bulk thermoelectrics.