Predicting Charge Transfer Stability between Sulfide Solid Electrolytes and Li Metal Anodes

Haesun Park, Seungho Yu, Donald J. Siegel

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Reduction or oxidation of a solid electrolyte (SE) by the electrodes of a battery can inject electrons or holes into the SE, inducing unwanted electrical conductivity and/or precipitating harmful interfacial reactions. Here, the likelihood for charge injection from a Li metal anode to 10 sulfide-based SEs is determined by computing the positions of the SE's band edges with respect to the electrochemical potential of the electrode. Although these SEs exhibit large band gaps (>4 eV), nearly all are susceptible to electron injection. One notable exception is the B-containing sulfide Li3BS3, which exhibits the greatest resistance to reduction. The trends in charge transfer stability are compared to those for chemical stability with a Li anode and are found to be similar. The combined characterization of chemical and charge transfer phenomena allows for a comprehensive assessment of interfacial stability. The utility of this approach is demonstrated by interpreting recent experiments on the Li/Li2H2PO4/LGPS interface system.

Original languageEnglish
Pages (from-to)150-157
Number of pages8
JournalACS Energy Letters
Issue number1
Publication statusPublished - 2021 Jan 8
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Materials Chemistry


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