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Abstract

Ternary lithium metal halides have attracted much attention as potential solid electrolytes. In this work, we study the structural, electronic and ionic diffusion properties of a series of Li _xYCl _3+x( x= 2.14, 3.00, 4.20) and Li _xYBr _3+x( x= 1.8, 3.0, 5.0) by using first-principles calculation based on density functional theory. The calculation results show that the Li-ion concentration has a significant effect on the properties of the materials, and with the increase of xvalue, Li-ion number becomes higher, structure turns more stable, band gap gets larger, and migration barrier lowers, thus the performance of the material can be tuned. In addition, the calculation results further show that Li ₃YCl ₆and Li ₃YBr ₆with the best balance between Li-ion carrier concentration and vacancy concentration exhibit the highest structural stability, the largest band gaps, and the lowest migration barriers in all similar structures. Our study provides a new strategy and idea for designing better-performance halide solid electrolytes.

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Authors and contacts

Corresponding author:Wu Mu-Sheng,smwu@jxnu.edu.cn; Ouyang Chu-Ying,cyouyang@jxnu.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 12064014, 51962010, 12174162, 12064015) and the Program of HZWTECH, China.

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化学式	空间群	晶格常数/Å	反应方程式	E_f/(meV·atom^–1)
Li₁₅Y₇Cl₃₆	$p\bar{3}m1$	a= 11.22 c= 12.34	15LiCl+7YCl₃→Li₁₅Y₇Cl₃₆	32
Li₁₈Y₆Cl₃₆			18LiCl+6YCl₃→Li₁₈Y₆Cl₃₆	13
Li₂₁Y₅Cl₃₆			21LiCl+5YCl₃→Li₂₁Y₅Cl₃₆	19
Li₉Y₅Br₂₄	C2/m	a= 13.93 b= 12.02 c= 6.95	9LiBr+5YBr₃→Li₉Y₅Br₂₄	17
Li₁₂Y₄Br₂₄			12LiBr+4YBr₃→Li₁₂Y₄Br₂₄	2
Li₁₅Y₃Br₂₄			15LiBr+3YBr₃→Li₁₅Y₃Br₂₄	30

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Vol. 71, Issue 20 - 2022-10-20

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