Atomic-scale investigation of cation doping and defect clustering in the anti-perovskite Na3OCl sodium-ion conductor

Benedek A. Goldmann, Matt J. Clarke, James A. Dawson, M. Saiful Islam

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21 Citations (SciVal)


Solid-state batteries present potential advantages over their liquid-based electrolyte equivalents, including enhanced safety and increased energy density. In the search for novel solid electrolytes, the anti-perovskite family of materials are attracting growing interest. However, while there is significant work on Li-rich anti-perovskites, their Na-based counterparts and the atomistic effects of aliovalent doping on these materials are not fully characterised. Here, we investigate the effects on Na-ion conductivity of doping with divalent (Mg, Ca, Sr and Ba) and trivalent cations (Al and Ga), and of possible dopant-vacancy clustering in the anti-perovskite Na3OCl by employing atomistic simulation techniques. Our results highlight the potential of Mg2+, Ca2+, Al3+ and Ga3+ doping due to their favourable incorporation and increased Na-ion vacancy concentration. Local defect clustering and binding energies are analysed, and such effects inhibit Na-ion conductivity in the doped Na3OCl solid electrolyte at operating temperatures. These results provide a framework to guide future work on anti-perovskites to enhance their solid electrolyte properties. This journal is

Original languageEnglish
Pages (from-to)2249-2255
Number of pages7
JournalJournal of Materials Chemistry A
Issue number5
Early online date22 Oct 2021
Publication statusPublished - 7 Feb 2022

Bibliographical note

Funding Information:
The authors thank the Faraday Institution CATMAT project (EP/ S003053/1, FIRG016) and the Bath URS studentship scheme for nancial support, and the HEC Materials Chemistry Consortium (EP/R029431) for Archer high-performance computing facilities. JAD also acknowledges Newcastle University for funding through a Newcastle Academic Track (NUAcT) Fellowship.

ASJC Scopus subject areas

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)


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