Computation-driven materials search for thermoelectric applications

Qing Hao, Hongbo Zhao

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations


The advancement of computational tools for material property predictions enables broad search of novel materials for various energy-related applications. However, challenges still exist in accurately predicting the mean free paths (MFPs) of electrons and phonons in a high-throughput frame for thermoelectric property predictions, which largely hinders the computation-driven search for novel materials. In this work, this need is eliminated under the small-grain-size limit, in which these MFPs are restricted by the grain sizes within a bulk material. The maximum ZT is anticipated when the grain size is reduced to the majority electron MFPs. Based on phonon dispersions and electronic band structures predicted by first-principles calculations, a ZT formulation for general nanograined bulk materials under the small-grain-size limit is proposed and is demonstrated with representative oxides.

Original languageEnglish (US)
Title of host publicationThermoelectric and Thermal Interface Materials 2
EditorsC. O'Dwyer, J. H. He, K. M. Razeeb, R. Chen
PublisherElectrochemical Society Inc.
Number of pages6
ISBN (Electronic)9781607685395
StatePublished - 2015
EventSymposium on Thermoelectric and Thermal Interface Materials 2 - 228th ECS Meeting - Phoenix, United States
Duration: Oct 11 2015Oct 15 2015

Publication series

NameECS Transactions


OtherSymposium on Thermoelectric and Thermal Interface Materials 2 - 228th ECS Meeting
Country/TerritoryUnited States

ASJC Scopus subject areas

  • Engineering(all)


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