First principles search for n-type oxide, nitride, and sulfide thermoelectrics.

ABSTRACT: Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high zT n-type oxide thermoelectrics. In this work, we use high-throughput first principles calculations to screen transition metal oxides, nitrides, and sulfides for candidate materials with high power factors and low thermal conductivity. We find a variety of promising materials, and we investigate these materials in detail in order to understand the mechanisms that cause them to have high power factors. These materials all combine a high density of states near the Fermi level with dispersive bands, reducing the trade-off between the Seebeck coefficient and the electrical conductivity, but they do so for several di

SUBMITTER: Garrity KF 

PROVIDER: S-EPMC5117380 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature