Super-Ionic Conduction in Solid-State Li7P3S11-Type Sulfide Electrolytes

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Title
Super-Ionic Conduction in Solid-State Li7P3S11-Type Sulfide Electrolytes
Author(s)
Donghee Chang; Kyungbae Oh; Sung Joo Kim; Kisuk Kang
Publication Date
2018-12
Journal
CHEMISTRY OF MATERIALS, v.30, no.24, pp.8764 - 8770
Publisher
AMER CHEMICAL SOC
Abstract
Here, we examine the intrinsic ion conduction properties of Li7P3S11-type materials, one of the important solid electrolytes for lithium batteries, through a comprehensive computational investigation on the interplay among the crystal structure, defects, and diffusion mechanism. Our extensive ab initio molecular dynamics calculations suggest that the Li7P3S11, crystal frame is inherently flexible with readily-fluctuating P2S7 polyhedra and possesses high density of interstitial sites, which flatten the overall energy landscape for ion migration and provide higher degrees of freedom for ion movement. Statistical analysis also presents that ionic conduction in Li7P3S11 is negligibly influenced by the presence of defects and the change of charge carrier concentrations. It implies that the intrinsic high ionic conductivity of Li7P3S11 can be easily preserved in various chemical conditions during the synthesis or electrochemical operations under Li-rich or vacancy-rich conditions. This study broadens our understanding on the Li7P3S11-type materials with respect to the crystal structure, defects, and superionic conductions, which would aid in the further development of this class of materials © 2018 American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/5366
ISSN
0897-4756
Appears in Collections:
Center for Nanoparticle Research(나노입자 연구단) > Journal Papers (저널논문)
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