Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations

Several thousand compounds from the Inorganic Crystal Structure Database have been considered as nanograined, sintered-powder thermoelectrics with the high-throughput ab-initio AFLOW framework. Regression analysis unveils that the power factor is positively correlated with both the electronic band gap and the carrier effective mass, and that the probability of having large thermoelectric power factors increases with the increasing number of atoms per primitive cell. venues for further investigation are revealed by this work. These avenues include the role of experimental and theoretical databases in the development of novel materials.

Full Text

Duke Authors

Cited Authors

  • Wang, S; Wang, Z; Setyawan, W; Mingo, N; Curtarolo, S

Published Date

  • 2011

Published In

Volume / Issue

  • 1 / 2

Start / End Page

  • 1 - 8

International Standard Serial Number (ISSN)

  • 2160-3308

Digital Object Identifier (DOI)

  • 10.1103/PhysRevX.1.021012

Citation Source

  • SciVal