Issue 5, 2022

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

Abstract

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.

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

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
03 Sep 2021
Accepted
21 Okt 2021
First published
22 Okt 2021
This article is Open Access
Creative Commons BY license

J. Mater. Chem. A, 2022,10, 2249-2255

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

B. A. Goldmann, M. J. Clarke, J. A. Dawson and M. S. Islam, J. Mater. Chem. A, 2022, 10, 2249 DOI: 10.1039/D1TA07588H

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