Structural and electronic features of binary Li₂S-P₂S₅ glasses

Scientific Reports
Koji OharaZempachi Ogumi

Abstract

The atomic and electronic structures of binary Li2S-P2S5 glasses used as solid electrolytes are modeled by a combination of density functional theory (DFT) and reverse Monte Carlo (RMC) simulation using synchrotron X-ray diffraction, neutron diffraction, and Raman spectroscopy data. The ratio of PSx polyhedral anions based on the Raman spectroscopic results is reflected in the glassy structures of the 67Li2S-33P2S5, 70Li2S-30P2S5, and 75Li2S-25P2S5 glasses, and the plausible structures represent the lithium ion distributions around them. It is found that the edge sharing between PSx and LiSy polyhedra increases at a high Li2S content, and the free volume around PSx polyhedra decreases. It is conjectured that Li(+) ions around the face of PSx polyhedra are clearly affected by the polarization of anions. The electronic structure of the DFT/RMC model suggests that the electron transfer between the P ion and the bridging sulfur (BS) ion weakens the positive charge of the P ion in the P2S7 anions. The P2S7 anions of the weak electrostatic repulsion would causes it to more strongly attract Li(+) ions than the PS4 and P2S6 anions, and suppress the lithium ionic conduction. Thus, the control of the edge sharing between PSx and LiSy pol...Continue Reading

References

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Citations

Oct 27, 2017·Chemistry : a European Journal·Ruochen XuJiangping Tu
Jun 25, 2017·Scientific Reports·Hirofumi TsukasakiMasahiro Tatsumisago
Mar 22, 2020·Nature Communications·Jeffrey G Smith, Donald J Siegel
Aug 14, 2020·Chemical Reviews·Thorben KrauskopfJürgen Janek
Jun 5, 2021·Chemical Science·Ananya BanikWolfgang G Zeier
Aug 3, 2021·ACS Applied Materials & Interfaces·Kazuki UchidaKoji Yazawa
Jan 12, 2022·ACS Applied Materials & Interfaces·Christopher ChoiVicky Doan-Nguyen
Jan 14, 2022·Physical Chemistry Chemical Physics : PCCP·Shunsuke ArigaTaketoshi Taniguchi

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Methods Mentioned

BETA
X-ray
neutron diffraction
NMR

Software Mentioned

Amorphous Cell code
BIOVIA
Gudrun
VASP
RMC

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