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Oxygen-driven transition from two-dimensional to three-dimensional transport behaviour in β-Li3PS4 electrolyte
Xuelong Wang1, Ruijuan Xiao1, Hong Li1
1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China. rjxiao@iphy.ac.cn.
Physical Chemistry Chemical Physics : PCCP
|July 20, 2016
Summary
Introducing oxygen dopants into lithium thiophosphate stabilizes its crystal phase and enhances ionic conductivity for solid-state lithium batteries. This research offers a new strategy for modifying these advanced electrolytes.
Area of Science:
- Materials Science
- Electrochemistry
- Solid-State Chemistry
Background:
- Solid-state electrolytes are crucial for developing safer, high-performance all-solid-state lithium batteries.
- Lithium thiophosphate (Li3PS4) is a promising parent material for superionic conductors, but its beta phase lacks room-temperature stability.
- Improving ionic conductivity and phase stability is key for practical applications.
Purpose of the Study:
- To investigate the effects of oxygen (O) doping on the structural, electronic, and ionic transport properties of beta-Li3PS4.
- To evaluate the impact of O doping on the stability of beta-Li3PS4 against lithium metal and its thermodynamic stability.
- To explore a new strategy for enhancing lithium thiophosphate solid electrolytes.
Main Methods:
- First-principles density functional theory (DFT) computations.
- Quasi-empirical bond-valence calculations.
- Analysis of lattice structures, electronic structures, and ionic transport properties.
Main Results:
- Oxygen doping stabilizes the crystal phase of beta-Li3PS4.
- O dopants facilitate a transition from 2D to 3D ionic transport, acting as connectors for 2D pathways.
- Improved ionic conductivity and enhanced interface/thermodynamic stability were observed.
Conclusions:
- Oxygen doping is an effective strategy to stabilize beta-Li3PS4 and enhance its ionic conductivity.
- The study provides fundamental insights into oxygen's role in modifying lithium thiophosphate properties.
- This research paves the way for developing improved solid electrolytes for lithium batteries.
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