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@ARTICLE{Banik:907891,
      author       = {Banik, Ananya and Liu, Yunsheng and Ohno, Saneyuki and
                      Rudel, Yannik and Jiménez-Solano, Alberto and Gloskovskii,
                      Andrei and Vargas-Barbosa, Nella M. and Mo, Yifei and Zeier,
                      Wolfgang G.},
      title        = {{C}an {S}ubstitutions {A}ffect the {O}xidative {S}tability
                      of {L}ithium {A}rgyrodite {S}olid {E}lectrolytes?},
      journal      = {ACS applied energy materials},
      volume       = {5},
      number       = {2},
      issn         = {2574-0962},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2022-02270},
      pages        = {2045 - 2053},
      year         = {2022},
      abstract     = {Lithium-ion conducting argyrodites are among the most
                      studied solid electrolytes due to their high ionic
                      conductivities. A major concern in a solid-state battery is
                      the stability of the solid electrolyte. Here, we present a
                      systematic study on the influence of cationic and anionic
                      substitution on the electrochemical stability of Li6PS5X
                      using stepwise cyclic voltammetry, optical band gap
                      measurements, and hard X-ray photoelectron spectroscopy
                      along with first-principles calculations. We observe that on
                      going from Li6PS5Cl to Li6+xP1–xMxS5I (M = Si4+, Ge4+),
                      the oxidative stability does not change. Considering the
                      chemical bonding shows that the valence band edges are
                      mostly populated by nonbonding orbitals of the PS43– units
                      or unbound sulfide anions and that simple substitutions in
                      these sulfide-based solid electrolytes cannot improve
                      oxidative stabilities. This work provides insights into the
                      role of chemical bonding on the stability of superionic
                      conductors and shows that alternative strategies are needed
                      for long-term stable solid-state batteries.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000757831300001},
      doi          = {10.1021/acsaem.1c03599},
      url          = {https://juser.fz-juelich.de/record/907891},
}