Ag Vacancies as "Killer-Defects" in CaAgSb Thermoelectrics.

ABSTRACT: The AMX Zintl compound CaAgSb was recently identified as a promising thermoelectric material with high hole mobility and low lattice thermal conductivity. The single parabolic band model predicts that a zT of ∼1 can be achieved if the carrier concentration can be tuned to ∼10¹⁹ cm^-3. However, the high inherent p-type carrier concentration of ∼10²⁰ cm^-3 in CaAgSb has limited further optimization of zT in p-type samples and has prevented n-type doping. In this work, we use a combination of computational and experimental tools to study the Fermi-level tunability of CaAgSb. Defect calculations based on density functional theory (DFT) reveal that acceptor-type defects, in particular Ag-vacancies, are the domin

SUBMITTER: Shawon AKMA 

PROVIDER: S-EPMC11863183 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature