NDLI: Li-ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of β-Li<sub>3</sub>PS<sub>4</sub>

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Inside back cover

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Journal of Materials Chemistry A Vol - 5 Issue - 2

Journal of Materials Chemistry A Vol -4

Journal of Materials Chemistry A Vol -3

Journal of Materials Chemistry A Vol -2

Journal of Materials Chemistry A Vol -1

Li-ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of β-Li₃PS₄

Content Provider	Royal Society of Chemistry (RSC)
Author	Dathar, Gopi Krishna Phani Ganesh, P. Rondinone, Adam J. Balachandran, Janakiraman Kent, Paul R. C.
Copyright Year	2017
Abstract	The attractive safety and long-term stability of all solid-state batteries has added a new impetus to the discovery and development of solid electrolytes for lithium batteries. Recently several superionic lithium conducting solid electrolytes have been discovered. All the superionic lithium containing compounds (β-Li3PS4 and Li10GeP2S12 and oxides, predominantly in the garnet phase) have partially occupied sites. This naturally begs the question of understanding the role of partial site occupancies (or site disorder) in optimizing ionic conductivity in these family of solids. We find that for a given topology of the host lattice, maximizing the number of sites with similar Li-ion adsorption energies, which gives partial site occupancy, is a natural way to increase the configurational entropy of the system and optimize the conductivity. For a given topology and density of Li-ion adsorption sites, the ionic conductivity is maximal when the number of mobile Li-ions are equal to the number of mobile vacancies, also the very condition for achieving maximal configurational entropy. We demonstrate applicability of this principle by elucidating the role of Li-ion site disorder and the local chemical environment in the high ionic conductivity of β-Li3PS4. In addition, for β-Li3PS4 we find that a significant density of vacancies in the Li-ion sub-lattice (∼25%) leads to sub-lattice melting at (∼600 K) leading to a molten form for the Li-ions in an otherwise solid anionic host. This gives a lithium site occupancy that is similar to what is measured experimentally. We further show that quenching this disorder can improve conductivity at lower temperatures. As a consequence, we discover that (a) one can optimize ionic conductivity in a given topology by choosing a chemistry/composition that maximizes the number of mobile-carriers i.e. maximizing both mobile Li-ions and vacancies, and (b) when the concentration of vacancies becomes significant in the Li-ion sub-lattice, it becomes energetically as well as entropically favorable for it to remain molten well below the bulk decomposition temperature of the solid. This principle may already apply to several known superionic conducting solids.
Starting Page	1153
Ending Page	1159
Page Count	7
File Format	HTM / HTML PDF
ISSN	20507488
Volume Number	5
Issue Number	3
Journal	Journal of Materials Chemistry A
DOI	10.1039/c6ta07713g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Lithium Topology Crystal structure Adsorption Entropy Computational chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Renewable Energy, Sustainability and the Environment Materials Science

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