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Volume 18
Issue 15
10.3390/ma18153515
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

A Theoretical Raman Spectra Analysis of the Effect of the Li2S and Li3PS4 Content on the Interface Formation Between (110)Li2S and (100)β-Li3PS4

by
Naiara Leticia Marana
*,
Eleonora Ascrizzi
,
Fabrizio Silveri
,
Mauro Francesco Sgroi
,
Lorenzo Maschio
and
Anna Maria Ferrari
*
Chemistry Department, University of Turin, 10125 Turin, Italy
*
Authors to whom correspondence should be addressed.
Materials 2025, 18(15), 3515; https://doi.org/10.3390/ma18153515 (registering DOI)
Submission received: 18 June 2025 / Revised: 18 July 2025 / Accepted: 23 July 2025 / Published: 26 July 2025
(This article belongs to the Section Advanced Materials Characterization)
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Abstract

In this study, we perform density functional theory (DFT) simulations to investigate the Raman spectra of the bulk and surface phases of β-Li3PS4 (LPS) and Li2S, as well as their interfaces at varying compositional ratios. This analysis is relevant given the widespread application of these materials in Li–S solid-state batteries, where Li2S functions not only as a cathode material but also as a protective layer for the lithium anode. Understanding the interfacial structure and how compositional variations influence its chemical and mechanical stability is therefore crucial. Our results demonstrate that the LPS/Li2S interface remains stable regardless of the compositional ratio. However, when the content of both materials is low, the Raman-active vibrational mode associated with the [PS4]3- tetrahedral cluster dominates the interface spectrum, effectively obscuring the characteristic peaks of Li2S and other interfacial features. Only when sufficient amounts of both LPS and Li2S are present does the coupling between their vibrational modes become sufficiently pronounced to alter the Raman profile and reveal distinct interfacial fingerprints.
Keywords: Raman spectroscopy; Li2S; β-Li3PS4; solid-state interface; DFT; all-solid-state batteries (ASSBs) Raman spectroscopy; Li2S; β-Li3PS4; solid-state interface; DFT; all-solid-state batteries (ASSBs)
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MDPI and ACS Style

Marana, N.L.; Ascrizzi, E.; Silveri, F.; Sgroi, M.F.; Maschio, L.; Ferrari, A.M. A Theoretical Raman Spectra Analysis of the Effect of the Li2S and Li3PS4 Content on the Interface Formation Between (110)Li2S and (100)β-Li3PS4. Materials 2025, 18, 3515. https://doi.org/10.3390/ma18153515

AMA Style

Marana NL, Ascrizzi E, Silveri F, Sgroi MF, Maschio L, Ferrari AM. A Theoretical Raman Spectra Analysis of the Effect of the Li2S and Li3PS4 Content on the Interface Formation Between (110)Li2S and (100)β-Li3PS4. Materials. 2025; 18(15):3515. https://doi.org/10.3390/ma18153515

Chicago/Turabian Style

Marana, Naiara Leticia, Eleonora Ascrizzi, Fabrizio Silveri, Mauro Francesco Sgroi, Lorenzo Maschio, and Anna Maria Ferrari. 2025. "A Theoretical Raman Spectra Analysis of the Effect of the Li2S and Li3PS4 Content on the Interface Formation Between (110)Li2S and (100)β-Li3PS4" Materials 18, no. 15: 3515. https://doi.org/10.3390/ma18153515

APA Style

Marana, N. L., Ascrizzi, E., Silveri, F., Sgroi, M. F., Maschio, L., & Ferrari, A. M. (2025). A Theoretical Raman Spectra Analysis of the Effect of the Li2S and Li3PS4 Content on the Interface Formation Between (110)Li2S and (100)β-Li3PS4. Materials, 18(15), 3515. https://doi.org/10.3390/ma18153515

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