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© 2018 American Chemical Society.Li- and Na-rich anti-perovskites are receiving increasing attention as high-performance solid electrolytes for applications within all-solid-state batteries. The defect chemistry and ionic transport in a wide range of Li3-xNaxOCl1-yBry compositions are examined using advanced materials modeling techniques. Our calculations indicate that alkali-halide Schottky defect pairs are the dominant type of intrinsic disorder in these materials. Li-ion conductivity is shown to significantly exceed Na-ion conductivity, with the highest conductivities found for Li3OCl and Li3OBr. The effect of Cl/Br mixing on conductivity is shown to be small but could be used to fine-tune the activation energy. Both low conductivities and high activation energy barriers are found for the mixed Li/Na systems, which suggests that they would make poor solid electrolytes. The results presented here will aid the future optimization of anti-perovskite materials for solid electrolyte applications.
Author(s): Dawson JA, Chen H, Saiful Islam M
Publication type: Article
Publication status: Published
Journal: Journal of Physical Chemistry C
Year: 2018
Volume: 122
Issue: 42
Pages: 23978-23984
Print publication date: 08/05/2018
Online publication date: 12/04/2018
Acceptance date: 12/02/2018
ISSN (print): 1932-7447
ISSN (electronic): 1932-7455
Publisher: American Chemical Society
URL: https://doi.org/10.1021/acs.jpcc.8b08208
DOI: 10.1021/acs.jpcc.8b08208
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