Excitonic Effects in X‐ray Absorption Spectraof Fluoride Salts and Their Surfaces

First-principles theoretical analysis is performed atom by atom, from surface to bulk, for fluoride salts commonly found in the solid electrolyte interphase and reveals the electronic structure origins of features in X-ray absorption spectra

Advanced calculations of X-ray absorption spectra provide accurate reproduction of experiment, consistent energy alignment and comparative electronic structure interpretation for common fluoride salts often found at electrode interfaces.

Novel analysis reveals distinct spectral signatures of the salt surface buried in many measurements with relevance to thin films found in batteries.

Research Details

  • MBXAS simulations can accurately simulate F K-edge XAS
  • Undercoordinated surface atoms exhibit distinct spectral features, particularly at pre-edge absorption energies
  • Future measurements can exploit this insight to specifically probe active surfaces/interfaces

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DOI: 10.1021/acs.chemmater.2c02029

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