High-throughput ZT predictions of nanoporous bulk materials as next-generation thermoelectric materials: A material genome approach

Qing Hao, Dongchao Xu, Na Lu, Hongbo Zhao

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

The advancement of computational tools for material property predictions enables a broad search of novel materials for various energy-related applications. However, challenges still exist in accurately predicting the mean free paths of electrons and phonons in a high-throughput frame for thermoelectric property predictions, which largely hinders the computation-driven material search for novel materials. In this work, this need is eliminated under the limit of reduced nanostructure size within a bulk material, in which these mean free paths are restricted by the nanostructure size. A criterion for ZT evaluation is proposed for general nanoporous bulk materials and is demonstrated with representative oxides.

Original languageEnglish (US)
Article number205206
JournalPhysical Review B
Volume93
Issue number20
DOIs
StatePublished - May 31 2016

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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