Broad Search of Better Thermoelectric Oxides via First-Principles Computations. Issue 1774 (2015)

• Record Type: Journal Article
• Authors: Hao, Qing; Zhao, Hongbo; Lu, Na
• Editors: Li, J.; Huber, J.; Zeng, K.; Ardebili, H.
• Is Part Of: MRS proceedings. Issue 1774(2015)
• Page Start: 25
• Page End: 30
• Publication Date: 2015
• Subjects: nanostructure, -- thermoelectric, -- grain boundaries; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/opl.2015.732
• Languages: English
• ISSNs: 0272-9172

Abstract

ABSTRACT: 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. A new criterion for ZT evaluation is proposed for general nanograined bulk materials and is demonstrated with representative oxides.