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

16 Citations (Scopus)

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 - Condensed Matter and Materials Physics
Volume93
Issue number20
DOIs
StatePublished - May 31 2016

Fingerprint

thermoelectric materials
genome
mean free path
Genes
Throughput
predictions
phonons
Nanostructures
oxides
evaluation
Phonons
electrons
Oxides
Materials properties
energy
Electrons

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

High-throughput ZT predictions of nanoporous bulk materials as next-generation thermoelectric materials : A material genome approach. / Hao, Qing; Xu, Dongchao; Lu, Na; Zhao, Hongbo.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 93, No. 20, 205206, 31.05.2016.

Research output: Contribution to journalArticle

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