Migration properties of Li+ in Li1+x AlxTi2–x(PO4)3

Li Mei; Zhong Shu-Ying; Hu Jun-Ping; Sun Bao-Zhen; Xu Bo

doi:10.7498/aps.73.20240044

Abstract

NASICON-type materials are specific skeleton structures in which ions move in three dimensions. Li_1+xAl_xTi_2–x(PO₄)₃ (LATP) is a promising NASICON-type solid-state electrolyte for Li-ion batteries, due to its relatively high Li⁺ conductivity, chemical stability to air and moisture, and mechanical strength. Motivated by this, we study the doping and electronic properties of Li_1+xAl_xTi_2–x(PO₄)₃ (x = 0.00, 0.16, 0.33, 0.50) and the transport properties of Li⁺ in them by using first-principles calculations based on density functional theory as implemented in Vienna ab initio Simulation Package (VASP). The results indicate that Al can substitute Ti to form a stable structure. When the Al doping concentration is x = 0.16, the average bond length of Li—O bond is longest and the bonding strength is weakest, this may lead to the expansion of channels for Li⁺ migration, which facilitates the diffusion of Li⁺. With the increase of Al doping concentration, the strength of Ti—O bond remains almost unchanged. The electronic structure calculations exhibit that with the increase of Al doping concentration, the bandgap of LATP does not change much, and LATP shows semiconductor characteristic. The differential charge results indicate that more electrons are localized on O-atoms surrounding the Al-dopant, causing the AlO₆ groups to form polarization centers. The study on the migration properties of Li⁺ indicates that Li⁺ exhibits different migration characteristics in three different migration modes (vacancy migration, interstitial migration, and cooperative migration). With the increase of Al doping concentration, the migration barrier of Li⁺ increases via vacancies involving only lattice site migration, and the migration barrier for LATP-0.16 is lowest (0.369 eV). While in interstitial migration involving only interstitial sites, the migration barrier of Li⁺ decreases accordingly. When the Al doping concentration is x = 0.50, the migration barrier is lowest (0.342 eV). In terms of cooperative migration, this migration mode involves both vacancy and interstitial sites, so the migration barrier first decreases and then increases with the increase of Al doping concentration. Thus, our study suggests that by varying the concentration of Al doping, the interstitial Li⁺ content, migration channel structure, and the migration performance of Li⁺ can be changed favorably. Our results provide a theoretical basis for improving the ion conductivity of Li in LATP by varying the Al doping concentration in experiment.

Keywords:

Authors and contacts

1.
College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022, China
2.
School of Science, Nanchang Institute of Technology, Nanchang 330099, China

Corresponding author: Zhong Shu-Ying, syzhong@jxnu.edu.cn ; Xu Bo, bxu4@mail.ustc.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 12064015) and the Science Foundation for PH.D.s of Jiangxi Normal University, China (Grant No. 7957).

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References

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[45]	Lang B, Ziebarth B, Elsässer C 2015 Chem. Mater. 27 5040 Google Scholar
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[47]	Qui D T, Hamdoune S, Soubeyroux J L, Prince E 1988 J. Solid State Chem. 72 309 Google Scholar
[48]	Redhammer G J, Rettenwander D, Pristat S, Dashjav E, Kumar C M N, Topa D, Tietz F 2016 Solid State Sci. 60 99 Google Scholar
[49]	Pérez-Estébanez M, Isasi-Marín J, Többens D M, Rivera-Calzada A, León C 2014 Solid State Ionics 266 1 Google Scholar
[50]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[51]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
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Cited By

图 1 (a) LTP晶体结构, TiO₆八面体和PO₄四面体共顶点连接形成三维骨架, 蓝色八面体为[Ti/Al]O₆, 灰色四面体为PO₄; (b) LTP晶体结构中Li的间隙位点, 绿色球为Li_6b位点, 紫红色球为Li_18e位点, 橙色球为Li_36f位点

Figure 1. (a) LTP crystal structure, TO₆ octahedron and PO₄ tetrahedron are connected together to form a three dimensional skeleton, the blue octahedron is [Ti/Al]O₆, and the gray tetrahedron is PO₄; (b) the interstitial sites of Li in the LTP crystal structure: the green sphere is the Li_6b site, the purple-red sphere is the Li_18e site, and the orange sphere is the Li_36f site.

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图 2 不同浓度下优化后的LATP结构　(a) LATP-0.16; (b) LATP-0.33; (c) LATP-0.50

Figure 2. Relaxed LATP structures at different concentrations: (a) LATP-0.16; (b) LATP-0.33; (c) LATP-0.50.

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图 3 LTP和LATP中Li⁺在迁移过程中势垒最高点处的迁移离子的Li—O键长和邻近Ti离子的Ti—O键长及其八面体体积(a) Li—O键键长及LiO₆八面体体积; (b) Ti—O键键长及TiO₆八面体体积

Figure 3. Li—O bond length and octahedral volume of the migrating ion and the nearest ion at the highest barrier during migration in LTP and LATP: (a) Length of Li—O and the volume of LiO₆ octahedral; (b) length of Ti—O and the volume of TiO₆ octahedral.

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图 4 LATP (x = 0.16, 0.33, 0.50)相对于LTP和Al的差分电荷密度　(a) LATP-0.16; (b) LATP-0.33; (c) LATP-0.50. 黄色区域表示电荷积累, 等值面值为1×10^–3 e/Å³

Figure 4. Charge density differences of LATP (x = 0.16, 0.33, 0.50) with respect to LTP and Al: (a) LATP-0.16; (b) LATP-0.33; (c) LATP-0.50. The yellow region represents charge accumulation, the isosurface value is 1×10^–3 e/Å³.

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图 5 LTP和LATP (x = 0.16, 0.33, 0.50)的总态密度和投影态密度, 插图为费米能级附近的局部放大

Figure 5. Calculated total and partial density of states for the LTP and LATP (x = 0.16, 0.33, 0.50) structures, the Fermi energy is at zero, the illustration is partially enlarged near the Fermi level.

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图 6 (a), (b) Li⁺在LTP和LATP中通过空位迁移的迁移势垒; (c) Li⁺的迁移路径

Figure 6. (a), (b) Migration barrier of Li⁺ transported by vacancy migration in LTP and LATP; (c) the migration path of Li⁺.

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图 7 (a), (b) Li⁺在LTP和LATP中通过间隙位迁移的迁移势垒; (c) Li⁺的迁移路径

Figure 7. (a), (b) Migration barrier of Li⁺ transported by interstitial migration in LTP and LATP; (c) the migration path of Li⁺.

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图 8 (a), (b) Li⁺在LTP和LATP中通过协同迁移的迁移势垒; (c) Li⁺的迁移路径

Figure 8. (a), (b) Migration barrier of Li⁺ transported by cooperative migration in LTP and LATP; (c) the migration path of Li⁺.

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表 1 LTP及不同Al掺杂浓度下LATP结构的晶格参数, 晶胞体积与掺杂能

Table 1. Lattice constants, volume of hexagonal unit cell, Al defect formation energies of LTP and LATP structures with different Al-doping concentration.

体系	a/Å	b/Å	c/Å	V/Å³	掺杂能/eV
LTP	8.615	8.615	21.097	1355.97	—
Theory^[5]	8.63	8.63	21.13	—	—
Experiment^[41]	8.511	8.511	20.843	1307.53	—
LATP-0.16	8.619	8.620	21.021	1352.33	–4.14
LATP-0.33	8.614	8.614	20.924	1343.79	–3.97
Experiment^[55]	8.50	8.50	20.82	—	—
LATP-0.50	8.607	8.603	20.876	1337.75	–4.01
Experiment^[48]	8.4897	8.4897	20.7635	1296.03	—

DownLoad: CSV

表 2 优化后的LTP和LATP结构中的平均键长和八面体体积

Table 2. Average bond lengths and the octahedral volume in relaxed LTP and LATP structures.

结构	Li—O/Å	$ {V}_{{\mathrm{L}}{\mathrm{i}}{\mathrm{O}}_6} $/Å³	Ti—O/Å	$ {V}_{{\mathrm{T}}{\mathrm{i}}{\mathrm{O}}_6} $/Å³
LTP	2.276	13.656	1.960	9.936
LATP-0.16	2.284	13.681	1.960	9.935
LATP-0.33	2.272	13.521	1.958	9.912
LATP-0.50	2.279	13.492	1.959	9.840

DownLoad: CSV

[1]	Nitta N, Wu F X, Lee J T, Yushin G 2015 Mater. Today 18 252 Google Scholar
[2]	Abraham K M 2015 J. Phys. Chem. Lett. 6 830 Google Scholar
[3]	Tarascon J M 2010 Phil. Trans. R. Soc. A 368 3227 Google Scholar
[4]	Quartarone E, Mustarelli P 2011 Chem. Soc. Rev. 40 2525 Google Scholar
[5]	Zhang B K, Tan R, Yang L Y, Zheng J X, Zhang K C, Mo S J, Lin Z, Pan F 2018 Energy Storage Mater. 10 139 Google Scholar
[6]	Chen R, Qu W, Guo X, Li L, Wu F 2016 Mater. Horiz. 3 487 Google Scholar
[7]	Wang Y, Zhong W H 2015 Chem. Electro. Chem. 2 3 Google Scholar
[8]	Bruce P G, Freunberger S A, Hardwick L J, Tarascon J M 2011 Nat. Mater. 11 19 Google Scholar
[9]	Kato Y, Hori S, Saito T, Suzuki K, Hirayama M, Mitsui A, Yonemura M, Iba H, Kanno R 2016 Nat. Energy 1 16030 Google Scholar
[10]	Bachman J C, Muy S, Grimaud A, Chang H H, Pour N, Lux S F, Paschos O, Maglia F, Lupart S, Lamp P, Giordano L, Shao-Horn Y 2016 Chem. Rev. 116 140 Google Scholar
[11]	Croce F, Appetecchi G B, Persi L, Scrosati B 1998 Nature 394 456 Google Scholar
[12]	Xiao Z L, Long T Y, Song L B, Zheng Y H, Wang C 2022 Ionics 28 15 Google Scholar
[13]	Xi G, Xiao M, Wang S J, Han D M, Li Y N, Meng Y Z 2020 Adv. Funct. Mater. 31 2007598 Google Scholar
[14]	Zhang Z Z, Wenzel S, Zhu Y Z, Sann J, Shen L, Yang J, Yao X Y, Hu Y S, Wolverton C, Li H, Chen L Q, Janek J 2020 ACS Appl. Energy Mater. 3 7427 Google Scholar
[15]	Chen X F, Guan Z Q, Chu F L, Xue Z C, Wu F X, Yu Y 2021 Info. Mat. 4 e12248 Google Scholar
[16]	吴洁, 江小标, 杨旸, 吴勇民, 朱蕾, 汤卫平 2020 储能科学与技术 9 1472 Google Scholar Wu J, Jiang X B, Yang Y, Wu Y M, Zhu L, Tang W P 2020 Energy Stor. Sci. Tech. 9 1472 Google Scholar
[17]	Zhang L X, Liu Y M, Han J, Yang C, Zhou X, Yuan Y, You Y 2023 ACS Appl. Mater. Interfaces 15 44867 Google Scholar
[18]	Subramanian M A, Subramanian R, Clearfield A 1986 Solid State Ionics 18-19 562 Google Scholar
[19]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[20]	Adachi G Y, Imanaka N, Aono H 1996 Adv. Mater. 8 127 Google Scholar
[21]	Aono H, Sugimoto E, Sadaoka Y, Imanaka N, Adachi G Y 1990 J. Electrochem. Soc. 137 1023 Google Scholar
[22]	Schroeder M, Glatthaar S, Binder J R 2011 Solid State Ionics. 201 49 Google Scholar
[23]	Mariappan C R, Gellert M, Yada C, Rosciano F, Roling B 2012 Electrochem. Commun. 14 25 Google Scholar
[24]	Yin F S, Zhang Z J, Fang Y L, Sun C W 2023 J. Energy Stor. 73 108950 Google Scholar
[25]	Arbi K, Lazarraga M G, Ben Hassen Chehimi D, Ayadi-Trabelsi M, Rojo J, Sanz J 2004 Chem. Mater. 16 255 Google Scholar
[26]	Monchak M, Hupfer T, Senyshyn A, Boysen H, Chernyshov D, Hansen T, Schell K G, Bucharsky E C, Hoffmann M J, Ehrenberg H 2016 Inorg. Chem. 55 2941 Google Scholar
[27]	Arbi K, Hoelzel M, Kuhn A, Garcia-Alvarado F, Sanz J 2013 Inorg. Chem. 52 9290 Google Scholar
[28]	Rao A V, Veeraiah V, Rao A P, Babu B K, Latha B S, Rao K R 2014 B Mater. Sci. 37 883 Google Scholar
[29]	Luo Y Y, Liu X Y, Wen C J, Ning T X, Jiang X X, Lu A X 2023 Appl. Phys. A 129 518 Google Scholar
[30]	Liang Y J, Peng C, Kamiike Y, Kuroda K, Okido M 2019 J. Alloys Compd. 775 1147 Google Scholar
[31]	Luo Y Y, Jiang X X, Yu Y J, Liu L D, Lin X T, Wang Z K, Han L, Luo Z W, Lu A X 2023 Solid State Ionics 390 116111 Google Scholar
[32]	Tian H K, Jalem R, Gao B, Yamamoto Y, Muto S, Sakakura M, Iriyama Y, Tateyama Y 2020 ACS Appl. Mater. Interfaces 12 54752 Google Scholar
[33]	Aono H, Sugimota E, Sadaoka Y, Imanaka N, Adachi Gi Y 1993 J. Electrochem. Soc. 140 1827 Google Scholar
[34]	Wu P F, Zhou W W, Su X, Li J Y, Su M, Zhou X C, Sheldon B W, Lu W Q 2022 Adv. Energy Mater. 13 2203440 Google Scholar
[35]	任元, 邹喆乂, 赵倩, 王达, 喻嘉, 施思齐 2020 物理学报 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
[36]	Yang K, Chen L K, Ma J B, He Y B, Kang F Y 2021 Info. Mat. 3 1195 Google Scholar
[37]	Zhang B K, Lin Z, Dong H F, Wang L W, Pan F 2020 J. Mater. Chem. A 8 342 Google Scholar
[38]	Kotobuki M, Koishi M 2019 J. Asian Ceram 7 69 Google Scholar
[39]	Vinod Chandran C, Pristat S, Witt E, Tietz F, Heitjans P 2016 J. Phys. Chem. C 120 8436 Google Scholar
[40]	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
[41]	Dashjav E, Tietz F 2014 Z. Anorg. Allg. Chem. 640 3070 Google Scholar
[42]	王田田 2022 博士学位论文 (上海: 中国科学院上海硅酸盐研究所) Wang T T 2022 Ph. D. Dissertation (Shanghai: Shanghai Institude of Ceramics, Chinese Academy of Sciences
[43]	Francisco B E, Stoldt C R, M’Peko J C 2014 Chem. Mater. 26 4741 Google Scholar
[44]	He S N, Xu Y L, Zhang B F, Sun X F, Chen Y J, Jin Y L 2018 Chem. Eng. J. 345 483 Google Scholar
[45]	Lang B, Ziebarth B, Elsässer C 2015 Chem. Mater. 27 5040 Google Scholar
[46]	Alami M, Brochu R, Soubeyroux J L, Gravereau P, Flem G L, Hagenmuller P 1991 J. Solid State Chem. 90 185 Google Scholar
[47]	Qui D T, Hamdoune S, Soubeyroux J L, Prince E 1988 J. Solid State Chem. 72 309 Google Scholar
[48]	Redhammer G J, Rettenwander D, Pristat S, Dashjav E, Kumar C M N, Topa D, Tietz F 2016 Solid State Sci. 60 99 Google Scholar
[49]	Pérez-Estébanez M, Isasi-Marín J, Többens D M, Rivera-Calzada A, León C 2014 Solid State Ionics 266 1 Google Scholar
[50]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[51]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[52]	Perdew J P, Ernzerhof M, Burke K 1996 J. Chem. Phys. 105 9982 Google Scholar
[53]	James D P, Hendrik J M 1977 Phys. Rev. B 16 1748 Google Scholar
[54]	Henkelman G, Uberuaga B P, Jónsson H 2000 J. Chem. Phys. 113 9901 Google Scholar
[55]	Daniel P, Daniel M, Daniel F U 2021 Solid State Ionics 359 115521 Google Scholar
[56]	姚登浪, 黄泽琛, 郭祥, 丁召, 王一 2024 原子与分子物理学报 41 153 Google Scholar Yao D L, Huang Z C, Guo X, Ding Z, Wang Y 2024 J. At. Mol. Phys. 41 153 Google Scholar
[57]	Tian H K, Liu Z, Ji Y Z, Chen L Q, Qi Y 2019 Chem. Mater. 31 7351 Google Scholar
[58]	Lu X, Wang S H, Xiao R J, Shi S Q, Li H, Chen L Q 2017 Nano Energy 41 626 Google Scholar
[59]	Woodcock D A, Lightfoot P 1999 J. Mater. Chem. 9 2907 Google Scholar
[60]	He X F, Zhu Y Z, Mo Y F 2017 Nat. Commun. 8 15893 Google Scholar
[61]	Kosova N V, Devyatkina E T, Stepanov A P, Buzlukov A L 2008 Ionics 14 303 Google Scholar
[62]	Case D, McSloy A J, Sharpe R, Yeandel S R, Bartlett T, Cookson J, Dashjav E, Tietz F, Naveen Kumar C M, Goddard P 2020 Solid State Ionics 346 115192 Google Scholar

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Vol. 73, Issue 13 - 2024-07-05

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Migration properties of Li⁺in Li_1+xAl_xTi_2–x(PO₄)₃

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Corresponding author: Zhong Shu-Ying, syzhong@jxnu.edu.cn ; Xu Bo, bxu4@mail.ustc.edu.cn

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