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Broad Search of Better Thermoelectric Oxides via First-Principles Computations

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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.

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Hao, Q., Zhao, H. & Lu, N. Broad Search of Better Thermoelectric Oxides via First-Principles Computations. MRS Online Proceedings Library 1774, 25–30 (2015). https://doi.org/10.1557/opl.2015.732

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  • DOI: https://doi.org/10.1557/opl.2015.732

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