Computation-Driven Materials Search for Thermoelectric Applications. (8th February 2017)

• Record Type: Journal Article
• Authors: Hao, Qing; Xu, Dongchao; Zhao, Hongbo
• Is Part Of: ECS journal of solid state science and technology. Volume 6:Number 3(2017)
• Page Start: N3095
• Page End: N3102
• Publication Date: 2017-02-08
• Subjects: first-principles -- thermoelectics -- ZT; Solid state chemistry -- Periodicals; Electronics -- Materials -- Periodicals; Electrochemistry -- Periodicals; 541.0421
• DOI: 10.1149/2.0141703jss
• Languages: English
• ISSNs: 2162-8777

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 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 small-grain-size limit, in which these mean free paths 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.