Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 42, Pages 23978-23984Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b08208
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Funding
- MCC/Archer consortium [EP/M009521/1]
- EPSRC Programme Grant Enabling next generation lithium batteries [EP/L000202/1]
- EPSRC [EP/M009521/1, EP/L019469/1, EP/L000202/1] Funding Source: UKRI
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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.
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