Improvement of performance of halide solid electrolyte by tuning cations

He Bing; Lian Yu-Xiang; Wu Mu-Sheng; Luo Wen-Wei; Yang Shen-Bo; Ouyang Chu-Ying

doi:10.7498/aps.71.20221050

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:

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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References

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Cited By

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)

Figure 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)

Figure 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

Figure 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

Figure 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

Figure 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)

Figure 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)

Figure 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)

Figure 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　　　　

Figure 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

Figure 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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[2]	Manthiram A, Yu X, Wang S 2017 Nat. Rev. Mater. 2 16103 Google Scholar
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[5]	Zhou L, Assoud A, Zhang Q, Wu X, Nazar L F 2019 J. Am. Chem. Soc. 141 19002 Google Scholar
[6]	Zhu Y Z, He X F, Mo Y F, 2015 ACS Appl. Mater. Interfaces 7 23685 Google Scholar
[7]	Nolan A M, Zhu Y Z, He X F, Bai Q, Mo Y F 2018 Joule 2 2016 Google Scholar
[8]	Li X, Liang J W, Yang X F, Adair K R, Wang C H, Zhao F P, Sun X L 2020 Energy Environ. Sci. 13 1429 Google Scholar
[9]	Shannon R D, 1976 Acta Crystallogr. Sect. A:Found. Adv. 32 751 Google Scholar
[10]	Pauling L 1960 The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry (New York: Cornell University Press) pp505–562
[11]	Lutz H D, Schmidt W, Haeuseler H 1981 J. Phys. Chem. Solids 42 287 Google Scholar
[12]	Lutz H D, Kuske P, Wussow K 1988 Solid State Ionics 28 1282 Google Scholar
[13]	Steiner H J, Lutz H D 1992 Z. Anorg. Allg. Chem. 613 26 Google Scholar
[14]	Asano T, Sakai A, Ouchi S, Sakaida M, Miyazaki A, Hasegawa S 2018 Adv. Mater. 30 1803075 Google Scholar
[15]	Li X N, Liang J W, Luo J, et al. 2019 Energy Environ. Sci. 12 2665 Google Scholar
[16]	Li X N, Liang J W, Chen N, et al. 2019 Angew. Chem. 131 16579 Google Scholar
[17]	Wang S, Bai Q, Nolan A M, Liu Y S, Gong S, Sun Q, Mo Y F 2019 Angew. Chem. Int. Ed. 58 8039 Google Scholar
[18]	Wang Y, Richards W D, Ong S P, Miara L J, Kim J C, Mo Y F, Ceder G 2015 Nat. Mater. 14 1026 Google Scholar
[19]	Schlem R, Bernges T, Li C, Kraft M A, Minafra N, Zeier W G 2020 ACS Appl. Energy Mater. 3 3684 Google Scholar
[20]	Wang K, Ren Q Y, Gu Z Q, Duan C M, Wang J Z, Zhu F, Fu Y Y, Hao J P, Zhu J F, He L H, Wang C W, Lu Y Y, Ma J, Ma C 2021 Nat. Commun. 12 4410 Google Scholar
[21]	Liang J W, Li X N, Wang S, et al. 2020 J. Am. Chem. Soc. 142 7012 Google Scholar
[22]	Schlem R, Muy S, Prinz N, Banik A, Shao-Horn Y, Zobel M, Zeier W G 2020 Adv. Energy Mater. 10 1903719 Google Scholar
[23]	Liu Z T, Ma S, Liu J, Xiong S, Ma Y F, Chen H L 2021 ACS Energy Lett. 6 298 Google Scholar
[24]	Li X N, Liang J W, Adair K R, et al. 2020 Nano Lett. 20 4384 Google Scholar
[25]	He B, Chi S T, Ye A J, Mi P H, Zhang L W, Pu B W, Zou Z Y, Ran Y B, Zhao Q, Wang D, Zhang W Q, Zhao J T, Adams S, Avdeev M, Shi S Q 2020 Sci. Data 7 151 Google Scholar
[26]	钟淑琳, 仇家豪, 罗文葳, 吴木生 2021 70 158203 Google Scholar Zhong S L, Qiu J H, Luo W W, Wu M S 2021 Acta Phys. Sin. 70 158203 Google Scholar
[27]	Shi S Q, Gao J, Liu Y, Zhao Y, Wu Q, Ju W W, Ouyang C Y, Xiao R J 2016 Chin. Phys. B 25 018212 Google Scholar
[28]	Kresse G, Furthmüeller J 1996 Phys. Rev. B 54 11169 Google Scholar
[29]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[30]	Perdew J P, Ernzerhof M, Burke K 1996 J. Chem. Phys. 105 9982 Google Scholar
[31]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1998 Phys. Rev. B 57 1505 Google Scholar
[32]	Stevanović V, Lany S, Zhang X W, Zunger A 2012 Phys. Rev. B 85 115104 Google Scholar
[33]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[34]	Henkelman G, Uberuaga B P, Jónsson H 2000 J. Chem. Phys. 113 9901 Google Scholar
[35]	郑路敏, 钟淑英, 徐波, 欧阳楚英 2019 68 138201 Google Scholar Zheng L M, Zhong S Y, Xu B, Ouyang C Y 2019 Acta Phys. Sin. 68 138201 Google Scholar
[36]	Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Phys. Rev. B 69 104303 Google Scholar
[37]	Wu M S, Xu B, Lei X L, Huang K L, Ouyang C Y 2018 J. Mater. Chem. A 6 1150 Google Scholar
[38]	Wang Y C, Lü J, Zhu L, Ma Y M 2010 Phys. Rev. B 82 094116 Google Scholar
[39]	Wang Y C, Lü J, Zhu L, Ma Y M 2012 Comput. Phys. Commun. 183 2063 Google Scholar
[40]	Hongzhiwei Technology 2021 Device Studio (Version 2021A) China
[41]	Sun W H, Dacek S T, Ong S P, Hautier G, Jain A, Richards W D, Gamst A C, Persson K A, Ceder G 2016 Sci. Adv. 2 e1600225 Google Scholar
[42]	Bartel C J, Millican S L, Deml A M, Rumptz J R, Tumas W, Weimer A W, Lany S, Stevanović V, Musgrave C B, Holder A M 2018 Nat. Commun. 9 4168 Google Scholar
[43]	Aykol M, Dwaraknath S S, Sun W H, Persson K A 2018 Sci. Adv. 4 eaaq0148 Google Scholar
[44]	Zhao Q, Pan L, Li Y J, Chen L Q, Shi S Q 2018 Rare Met. 37 497 Google Scholar
[45]	任元, 邹喆乂, 赵倩, 王达, 喻嘉, 施思齐 2020 69 226601 Google Scholar Ren Y, Zou Z Y, Zhao Q, Wang D, Yu J, Shi S Q 2020 Acta Phys. Sin. 69 226601 Google Scholar
[46]	Qiu J H, Wu M S, Luo W W, Xu B, Liu G, Ouyang C Y, 2021 J. Phys. Chem. C 125 23510 Google Scholar
[47]	Pan L, Zhang L W, Ye A J, Chi S T, Zou Z Y, He B, Chen L L, Zhao Q, Wang D, Shi S Q 2019 J. Materiomics 5 688 Google Scholar
[48]	He B, Mi P H, Ye A J, Chi S T, Jiao Y, Zhang L W, Pu B W, Zou Z Y, Zhang W Q, Avdeev M, Adams S, Zhao J T, Shi S Q 2021 Acta Mater. 203 116490 Google Scholar
[49]	Momma K, Izumi F 2011 J. Appl. Crystallogr. 44 1272 Google Scholar
[50]	Chen H, Adams S 2017 IUCrJ 4 614 Google Scholar

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