Abstract
The search for and design of suitable superior lithium ion conductors is a key process for developing solid state batteries. In order to realize a large range of applications, we researched the ionic conductivity of LiSiON, an example oxynitride mainly composed of elements with high abundance and a similar mixed anion size. Both its amorphous and heterovalent-doped phases were studied through density functional theory simulations. The Li+ ion diffusion behaviors and related properties are discussed. These elements are abundant in nature, and we found that amorphization or doping with P obviously enhanced the ionic conductivity of the system. General strategies to improve the kinetic properties of a candidate structure are presented, to help in the design of solid state electrolytes for lithium batteries.
Funder
National Natural Science Foundation of China
the Informatization Plan of Chinese Academy of Sciences
Cited by
2 articles.
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