Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 11, Issue 1, Pages 963-972Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.8b19003
Keywords
solid electrolyte; sodium-ion battery; antiperovskite; superionic conductivity; low activation energy; quasi rigid unit modes; mechanical property
Funding
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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Owing to the high abundance and low cost of sodium (Na), Na-based rechargeable batteries hold great potential for large-scale applications in the future energy industry. However, as key component of the battery electrolyte, only a few Na-based superionic conductors can reach the ionic conductivity comparable to that of liquid or gel electrolytes. Here, we provide a guideline for the development of cluster-based Na-rich antiperovskite superionic conductors using computational studies. With a selected cluster ion BC4-, we are able to achieve high-room-temperature Na-ionic conductivity over 10(-3) S/cm and low activation energies below 0.2 eV in the antiperovskite crystals Na3S(BCl4) and Na3S(BCl4)(0.5)I-0.5In addition, these materials have large bandgaps and favorable mechanical properties. A comprehensive study of the stability and formation energy of these materials further illustrates possible routes for their synthesis. New insights into the conduction mechanism of these cluster-based superionic conductors are provided, including the cooperative motion of Na ions and the significant reduction of the migration barrier due to the changing orientation of the cluster ion.
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