Probing Efficient N-Type Lanthanide Dopants for Mg₃Sb₂ Thermoelectrics.

ABSTRACT: The recent discovery of n-type Mg₃Sb₂ thermoelectrics has ignited intensive research activities on searching for potential n-type dopants for this material. Using first-principles defect calculations, here, a systematic computational screening of potential efficient n-type lanthanide dopants is conducted for Mg₃Sb₂. In addition to La, Ce, Pr, and Tm, it is found that high electron concentration (≳10²⁰ cm^-3 at the growth temperature of 900 K) can be achieved by doping on the Mg sites with Nd, Gd, Ho, and Lu, which are generally more efficient than other lanthanide dopants and the anion-site dopant Te. Experimentally, Nd and Tm are confirmed as effective n-type dopants for Mg₃Sb₂ since doping with Nd and

SUBMITTER: Zhang J 

PROVIDER: S-EPMC7739952 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature