Abstract
We reveal the effects of cation doping and dopant-vacancy clustering on Na-ion conductivity in the anti-perovskite Na3OCl solid electrolyte through atomistic simulations.
Highlights
Solid-state lithium- and sodium-ion batteries are attracting growing interest due to their enhanced safety and higher energy density compared to conventional liquid electrolyte cells.[1,2,3,4,5,6,7,8,9] A wide range of Li- and Na-based structures have been investigated for potential use as solid electrolytes
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 antiperovskite Na3OCl by employing atomistic simulation techniques
Anti-perovskite materials possess a number of promising properties for solid electrolyte applications, such as high ionic conductivity, negligible electronic conductivity, wide electrochemical windows[10,11] and favourable mechanical behaviour,[12,13,14,15,16,17,18] which allow them to be integrated into solid-state batteries
Summary
Solid-state lithium- and sodium-ion batteries are attracting growing interest due to their enhanced safety and higher energy density compared to conventional liquid electrolyte cells.[1,2,3,4,5,6,7,8,9] A wide range of Li- and Na-based structures have been investigated for potential use as solid electrolytes. One such family of ionic conductors that has been attracting signi cant attention is characterized by the anti-perovskite structure. In addition to recent work on Li-rich anti-perovskites Li3OX (X 1⁄4 Cl or Br),[19,20,21,22,23] there have been structural and conductivity studies of the sodium analogues Na3OX (X 1⁄4 Cl or Br),[24,25,26,27,28,29,30,31,32,33,34,35] as well as work on a range of other Na-rich anti-perovskites such as Na3ONO2 and
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