阳离子调控对卤化物固态电解质性能的改善

何兵; 练宇翔; 吴木生; 罗文崴; 杨慎博; 欧阳楚英

doi:10.7498/aps.71.20221050

摘要

三元锂金属卤化物作为极具潜力的固体电解质材料受到人们的广泛关注. 本文利用基于密度泛函理论的第一性原理方法研究了一系列具有不同Li离子浓度的Li_xYCl_3+x(x = 2.14, 3.00, 4.20)和Li_xYBr_3+x(x = 1.8, 3.0, 5.0)材料的结构、电子性质和迁移特性. 研究结果表明, Li离子和Li空位浓度的变化对材料的性能有显著影响, 而且随着x值的增加, Li离子的含量增加, 相应的Li空位浓度降低, 结构的稳定性增强、带隙增大、离子迁移能垒降低, 从而可以调控该类材料的性能. 此外, 计算结果进一步表明, 在所有考虑的结构中, 具有最佳Li离子与Li空位平衡的Li₃YCl₆和Li₃YBr₆组分展现出最高的结构稳定性、最大的带隙和最低的迁移能垒. 本文为设计性能更好的卤化物固态电解质提供了一种新策略和新思路.

关键词:

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 x value, 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 Li₃YCl₆ and Li₃YBr₆ with 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.

Keywords:

作者及机构信息

1.
江西师范大学物理与通信电子学院, 南昌　330022

2.
鸿之微科技(上海)股份有限公司, 上海　200120

通信作者: 吴木生, smwu@jxnu.edu.cn ; 欧阳楚英, cyouyang@jxnu.edu.cn

基金项目: 国家自然科学基金(批准号: 12064014, 51962010, 12174162, 12064015)和鸿之微项目资助的课题.

Authors and contacts

1.
College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022, China

2.
Hongzhiwei Technology (Shanghai) CO.LTD., Shanghai 200120, China

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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参考文献

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施引文献

图 1 原子结构示意图　(a) Li₁₂Y₅Cl₁₈; (b) Li_7.5Y_3.5Cl₁₈; (c) Li₉Y₃Cl₁₈; (d) Li_10.5Y_2.5Cl₁₈ (黄色、蓝色和红色圆球分别代表Li, Y和Cl原子, 有部分白色的小球代表对应原子在该位置的部分占据)

Fig. 1. Schematic diagram of atomic structures: (a) Li₁₂Y₅Cl₁₈; (b) Li_7.5Y_3.5Cl₁₈; (c) Li₉Y₃Cl₁₈; (d) Li_10.5Y_2.5Cl₁₈ (The yellow, blue and red spheres represent Li, Y and Cl atoms, the spheres with a partially white indicate the partial occupancy of the corresponding atoms).

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图 2 原子结构示意图　(a) Li₈Y₄Br₁₂; (b) Li_4.5Y_2.5Br₁₂; (c) Li₆Y₂Br₁₂; (d) Li_7.5Y_1.5Br₁₂ (黄色、蓝色和咖啡色圆球分别代表Li, Y和Br原子, 有部分白色的小球代表对应原子在该位置的部分占据)

Fig. 2. Schematic diagram of atomic structures: (a) Li₈Y₄Br₁₂; (b) Li_4.5Y_2.5Br₁₂; (c) Li₆Y₂Br₁₂; (d) Li_7.5Y_1.5Br₁₂ (The yellow, blue and brown spheres represent Li, Y and Br atoms, the spheres with a partially white indicate the partial occupancy of the corresponding atoms).

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图 3 超胞中所有可能构型n的总能. 1×1×2超胞　(a) Li_7.5Y_3.5Cl₁₈; (b) Li₉Y₃Cl₁₈; (c) Li_10.5Y_2.5Cl₁₈. 2×1×1超胞　(d) Li_4.5Y_2.5Br₁₂; (e) Li₆Y₂Br₁₂; (f) Li_7.5Y_1.5Br₁₂

Fig. 3. The total energies of all possible configurations n. 1×1×2 supercell: (a) Li_7.5Y_3.5Cl₁₈; (b) Li₉Y₃Cl₁₈; (c) Li_10.5Y_2.5Cl₁₈. 2×1×1 supercell: (d) Li_4.5Y_2.5Br₁₂; (e) Li₆Y₂Br₁₂; (f) Li_7.5Y_1.5Br₁₂.

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图 4 DFT计算的不同构型的基态结构 (灰色小球代表Li空位, 黑色箭头代表虚线框中的Li离子向Li空位迁移的迁移路径)　(a) Li₁₅Y₇Cl₃₆; (b) Li₁₈Y₆Cl₃₆; (c) Li₂₁Y₅Cl₃₆

Fig. 4. Ground-state structures of different configurations calculated by DFT (The grey spheres represent Li vacancies, black arrows represent the migration paths of Li ions in the dashed box to Li vacancies): (a) Li₁₅Y₇Cl₃₆; (b) Li₁₈Y₆Cl₃₆; (c) Li₂₁Y₅Cl₃₆.

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图 5 DFT计算的不同构型的基态结构 (红色箭头代表虚线框中的Li离子向Li空位迁移的迁移路径)　(a) Li₉Y₅Br₂₄; (b) Li₁₂Y₄Br₂₄; (c) Li₁₅Y₃Br₂₄

Fig. 5. Ground-state structures of different configurations calculated by DFT (Red arrows represent the migration paths of Li ions in the dashed box to Li vacancies): (a) Li₉Y₅Br₂₄; (b) Li₁₂Y₄Br₂₄; (c) Li₁₅Y₃Br₂₄.

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图 6 所有组分的DOS图及带隙　(a) Li₁₅Y₇Cl₃₆ (4.35 eV); (b) Li₁₈Y₆Cl₃₆ (5.43 eV); (c) Li₂₁Y₅Cl₃₆ (5.33 eV); (d) Li₉Y₅Br₂₄(3.58 eV); (e) Li₁₂Y₄Br₂₄(4.69 eV); (f) Li₁₅Y₃Br₂₄(4.00 eV)

Fig. 6. DOS plots and band gap results for all components: (a) Li₁₅Y₇Cl₃₆ (4.35 eV); (b) Li₁₈Y₆Cl₃₆ (5.43 eV); (c) Li₂₁Y₅Cl₃₆ (5.33 eV); (d) Li₉Y₅Br₂₄(3.58 eV); (e) Li₁₂Y₄Br₂₄ (4.69 eV); (f) Li₁₅Y₃Br₂₄ (4.00 eV).

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图 7 (a) Li₁₈Y₆Cl₃₆, (b) Li₁₅Y₇Cl₃₆, (c) Li₂₁Y₅Cl₃₆的晶体结构与BVSE计算的Li离子等位面势图的叠加图(黄色区域是Li离子的分布密度, 代表Li离子的传导通道)

Fig. 7. Crystal structures of (a) Li₁₈Y₆Cl₃₆, (b) Li₁₅Y₇Cl₃₆, (c) Li₂₁Y₅Cl₃₆ superimposed with the Li-ion potential map calculated using BVSE (The yellow isosurfaces correspond to Li-ions probability density, indicating Li-ion conduction path).

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图 8 (a) Li₁₂Y₄Br₂₄, (b) Li₉Y₅Br₂₄, (c) Li₁₅Y₃Br₂₄的晶体结构与BVSE计算的Li离子等位面势图的叠加图(黄色区域是Li离子的分布密度, 代表Li离子的传导通道)

Fig. 8. Crystal structures of (a) Li₁₂Y₄Br₂₄, (b) Li₉Y₅Br₂₄, (c) Li₁₅Y₃Br₂₄ superimposed with the Li-ion potential map calculated using BVSE (The yellow isosurfaces correspond to Li-ions probability density, indicating Li-ion conduction path).

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图 9 所有组分的迁移能垒和局域结构示意图　(a) Li₁₅Y₇Cl₃₆; (b) Li₁₈Y₆Cl₃₆; (c) Li₂₁Y₅Cl₃₆; (d) Li₉Y₅Br₂₄; (e) Li₁₂Y₄Br₂₄; (f) Li₁₅Y₃Br₂₄　　　　

Fig. 9. Li-ion energy barrier profiles and local structures: (a) Li₁₅Y₇Cl₃₆; (b) Li₁₈Y₆Cl₃₆; (c) Li₂₁Y₅Cl₃₆; (d) Li₉Y₅Br₂₄; (e) Li₁₂Y₄Br₂₄; (f) Li₁₅Y₃Br₂₄.

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图 10 (a) Li_xYCl_3+x和(b) Li_xYBr_3+x中迁移能垒和带隙随Li离子与Li空位(Li⁺/V_Li)比例的变化关系

Fig. 10. Migration barriers and band gaps of (a) Li_xYCl_3+x and (b) Li_xYBr_3+x as a function of Li⁺/V_Li ratio.

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表 1 Li_xYCl_3+x和Li_xYBr_3+x卤化物的形成能

Table 1. Formation energies of Li_xYCl_3+x and Li_xYBr_3+x halides.

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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