Electron, phonon and thermoelectric properties of Cu₇PS₆ crystal calculated at DFT level.

ABSTRACT: The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of Cu₇PS₆ crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of Cu₇PS₆, we take into account the dependence of the electron effective mass m^* on the redundant carrier concentrat

SUBMITTER: Andriyevsky B 

PROVIDER: S-EPMC8463705 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature