First-principles study of effect of Mg doping on structural stability and electronic structure of LiCoO<sub>2</sub> cathode material

Lin Hong-Bin; Lin Chun; Chen Yue; Zhong Ke-Hua; Zhang Jian-Min; Xu Gui-Gui; Huang Zhi-Gao

doi:10.7498/aps.70.20210064

Abstract

Developing the cathode material with high voltage and high capacity is of critical importance in improving the energy density of the battery. Among various cathode materials, LiCoO₂, as the first commercialized cathode material for lithium-ion batteries, is still widely concerned by many researchers due to its high output voltage, high volumetric energy density, and excellent cycling performance. However, a series of issues, such as serious capacity fading and performance deterioration, can emerge as cut-off voltage is above 4.5 V. Many strategies have been proposed to stabilize the cycling performance of LiCoO₂ at high voltages. Mg doping is considered to be an effective strategy to improve the high voltage cycling stability of LiCoO₂ cathode material, but the specific doping form and mechanism of Mg doping still need to be further studied. In this paper, the values of formation energy and the electronic structures of various configurations for Mg doping on Co and Li sites in LiCoO₂ are investigated by the first-principles method based on density-functional theory. The calculated results show that the values of formation energy for different doping configurations are different and the substitution of Mg in LiCoO₂ is complicated. When the doping concentration is 3.7%, Mg prefers to substitute for the Co site; while the doping concentration increases to 7.4%, Mg can replace not only the Co or Li sites, but also the Co and Li sites simultaneously. Therefore, it should not be simply believed that Mg ion can replace only Co or Li site in LiCoO₂, depending on the specific doping situation actually. Furthermore, various doping configurations also exhibit different electronic states, including metallic state and semiconductor state, and what is more, electronic local states in many cases. Therefore, we believe that the Mg doping configuration in LiCoO₂ is related closely to the doping amount, and the doping induced electronic structure also has a great difference.

Keywords:

Authors and contacts

1.
Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, China
2.
Fujian Provincial Collaborative Innovation Center for Advanced High-Field Superconducting Materials and Engineering, Fuzhou 350117, China
3.
Concord University College, Fujian Normal University, Fuzhou 350117, China

Corresponding author: Xu Gui-Gui, xuguigui082@126.com ; Huang Zhi-Gao, zghuang@fjnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61574037, 11204038)

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References

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图 1 LiCoO₂的晶胞结构, 符号“D_O-Co-O”和“D_O-Li-O”分别表示过渡金属层(Co层)和锂层(Li层)的厚度

Figure 1. Unit cell of LiCoO₂, the symbols of “D_O-Co-O” and “D_O-Li-O” are the oxygen distance across the transition metal layer (cobalt layer) and across the Li layer respectively.

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图 2 两个Mg替代两个Co位的各种组态示意图

Figure 2. Schematic illustration of various configurations for two Mg replacing two Co sites.

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图 3 两个Mg分别替代1个Co位和1个Li位的各种组态示意图

Figure 3. Schematic illustration of various configurations for two Mg replacing one Co site and oneLi site respectively.

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图 4 两个Mg替代两个Li位的各种组态示意图

Figure 4. Schematic illustration of various configurations for two Mg replacing two Li sites.

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图 5 态密度(DOS)图　(a) 纯的LiCoO₂; (b) LiCo_0.963Mg_0.037O₂. 费米能级设为零

Figure 5. Density of states (DOS): (a) Pure LiCoO₂; (b) LiCo_0.963Mg_0.037O₂. The Fermi level is set to be zero.

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图 6 分波态密度(PDOS)图　(a) 纯的LiCoO₂; (b) LiCo_0.963Mg_0.037O₂

Figure 6. Partial density of states (PDOS): (a) Pure LiCoO₂; (b) LiCo_0.963Mg_0.037O₂.

DownLoad: Full-Size Img PowerPoint

图 7 态密度(DOS)图　(a) 纯的LiCoO₂; 图2所示的两个Mg替代同层的两个Co位时对应组态 (b) (0, 3), (c) (0, 5), (d) (0, 8); 图2所示的两个Mg替代异层的两个Co位时对应组态 (e) (0, 9), (f) (0, 12), (g) (0, 14), (h) (0, 17); 图3所示的两个Mg分别替代1个Co位和1个Li位时对应组态 (i) (0, 1), (j) (0, 2), (k) (0, 3), (l) (0, 5). 费米能级设为零

Figure 7. Density of states (DOS): (a) Pure LiCoO₂; (b) (0, 3), (c) (0, 5), (d) (0, 8)configurations for two Mg atoms replacing two Co sites in the same layer given in Fig. 2; (e) (0, 9), (f) (0, 12), (g) (0, 14), (h) (0, 17) configurations for two Mg atoms replacing two Co sites in different layers given in Fig. 2; (i) (0, 1), (j) (0, 2), (k) (0, 3), (l) (0, 5) configurations for two Mg atoms replacing one Co site and one Li site respectively given in Fig. 3. The Fermi level is set to be zero.

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图 8 态密度(DOS)图. 图4中所示的两个Mg替代同层的两个Li位时对应组态　(a) (0, 1), (b) (0, 2), (c) (0, 3), (d)(0, 8); 图4中所示的两个Mg替代异层的两个Li位时对应组态 (e) (0, 10), (f) (0, 17). 费米能级设为零

Figure 8. Density of states (DOS): (a) (0, 1), (b) (0, 2), (c) (0, 3), (d) (0, 8) configurations for two Mg atoms replacing two Li sites in the same layer given in Fig. 4; (e) (0, 10), (f) (0, 17) configurations for two Mg atoms replacing two Li sites in different layers given in Fig. 4. The Fermi level is set to be zero.

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图 9 对应图8中6个组态的分波态密度(PDOS)　(a) (0, 1); (b) (0, 2); (c) (0, 3); (d) (0, 8); (e) (0, 10); (f) (0, 17)

Figure 9. Partial density of states (PDOS) of the 6 configurations corresponding to Fig. 8: (a) (0, 1); (b) (0, 2); (c) (0, 3); (d) (0, 8); (e) (0, 10); (f) (0, 17).

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表 1 图2所示的各种掺杂组态的形成能

Table 1. Formation energies of the various doping configurations given in Fig. 2.

Mg-Mg间距d/Å	组态	E_form/eV
2.830	(0, 1)	1.651
	(0, 2)	0.196
	(0, 3)	–0.588
	(0, 4)	0.497
	(0, 5)	–0.604
	(0, 6)	0.383
4.902	(0, 7)	0.348
4.902	(0, 8)	–1.004
4.992	(0, 9)	–0.887
	(0, 10)	–0.886
	(0, 11)	–0.886
5.738	(0, 12)	–0.875
5.738	(0, 13)	–0.874
6.398	(0, 14)	–0.872
	(0, 15)	–0.870
	(0, 16)	–0.871
7.547	(0, 17)	–0.655

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表 2 图3所示的各种掺杂组态的形成能

Table 2. Formation energies of the various doping configurations given in Fig.3.

Mg-Mg间距d/Å	组态	E_form/eV
2.869	(0, 1)	–1.137
	(0, 2)	–0.497
	(0, 3)	–2.228
4.030	(0, 4)	0.978
4.030	(0, 5)	–0.143
4.924	(0, 6)	0.319
	(0, 7)	0.346
	(0, 8)	0.344
6.346	(0, 9)	0.756

DownLoad: CSV

表 3 图4所示的各种掺杂组态的形成能

Table 3. Formation energies of the various doping configurations given in Fig.4.

Mg-Mg间距d/Å	组态	E_form/eV
2.830	(0, 1)	–0.965
	(0, 2)	–0.442
	(0, 3)	–0.635
	(0, 4)	–0.491
	(0, 5)	–0.723
	(0, 6)	–0.965
4.902	(0, 7)	–0.126
4.902	(0, 8)	–0.226
4.992	(0, 9)	1.883
	(0, 10)	–0.019
	(0, 11)	0.208
5.738	(0, 12)	0.459
	(0, 13)	0.729
	(0, 14)	0.223
6.398	(0, 15)	2.305
6.398	(0, 16)	0.993
8.060	(0, 17)	–0.182

DownLoad: CSV

[1]	Li W D, Erickson E M, Manthiram A 2020 Nat. Energy 5 26 Google Scholar
[2]	Yang X R, Lin M, Zheng G R, et al. 2020 Adv. Funct. Mater. 30 2004664 Google Scholar
[3]	Aurbach D, Markovsky B, Rodkin A, Levi E, Cohen Y S, Kim H J, Schmidt M 2002 Electrochim. Acta 47 4291 Google Scholar
[4]	Reddy M V, Jie T W, Jafta C J, et al. 2014 Electrochim. Acta 128 192 Google Scholar
[5]	Lala S M, Montoro L A, Lemos V, Abbate M, Rosolen J M 2005 Electrochim. Acta 51 7 Google Scholar
[6]	Abbate M, Lala S M, Montoro L A, Rosolen J M 2004 Phys. Rev. B 70 235101 Google Scholar
[7]	杨萧, 倪江锋, 黄友元, 陈继涛, 周恒辉, 张新祥 2006 物理化学学报 22 183 Google Scholar Yang X, Ni J F, Huang Y Y, Chen J T, Zhou H H, Zhang X X 2006 Acta Phys. Chim. Sin. 22 183 Google Scholar
[8]	Yu J P, Han Z H, Hu X H, Zhan H, Zhou Y H, Liu X J 2014 J. Power Sources 262 136 Google Scholar
[9]	Wu K, Li Q, Chen M M, Chen D F, Wu M M, Hu Z B, Li F Q, Xiao X L 2018 J. Solid State Electrochem. 22 3725 Google Scholar
[10]	Myung S T, Kumagai N, Komaba S, Chung H T 2001 Solid State Ionics 139 47 Google Scholar
[11]	Xie M, Hu T, Yang L, Zhou Y 2016 RSC Adv. 6 63250 Google Scholar
[12]	Julien C, Camacho-Lopez M A, Lemal M, Ziolkiewicz S 2002 Mater. Sci. Eng. B 95 6 Google Scholar
[13]	Jin Y H, Xu S G. Li Z T, Xu K H, Ding W X, Song J W, Wang H B, Zhao J Q 2018 J. Electrochem. Soc. 165 A2267 Google Scholar
[14]	Cheng T, Ma Z T, Qian R C, Wang Y T, Cheng Q, Lyu Y C, Nie A, Guo B K 2021 Adv. Funct. Mater. 31 2001974 Google Scholar
[15]	Tian T, Zhang T W, Yin Y C, Tan Y H, Song Y H, Lu L L, Yao H B 2020 Nano Lett. 20 677 Google Scholar
[16]	Zhang J N, Li Q H, Ouyang C Y, et al. 2019 Nat. Energy 4 594 Google Scholar
[17]	Wang Z G, Wang Z X, Guo H J, Peng W J, Li X H 2015 Ceram. Int. 41 469 Google Scholar
[18]	Tukamoto H, West A R 1997 J. Electrochem. Soc. 144 3164 Google Scholar
[19]	Shi S Q, Ouyang C Y, Lei M S, Tang W H 2007 J. Power Sources 171 908 Google Scholar
[20]	徐晓光, 魏英进, 孟醒, 王春忠, 黄祖飞, 陈岗 2004 物理学报 53 210 Google Scholar Xu X G, Wei Y J, Meng X, Wang C Z, Huang Z F, Chen G 2004 Acta Phys. Sin. 53 210 Google Scholar
[21]	Varanasi A K, Bhowmik A, Sarkar T, Waghmare U V, Bharadwaj M D 2014 Ionics 20 315 Google Scholar
[22]	Koyama Y, Arai H, Tanaka I, Uchimoto Y, Ogumi Z 2014 J. Mater. Chem. A 2 11235 Google Scholar
[23]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[24]	Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943 Google Scholar
[25]	Ning F H, Li S, Xu B, Ouyang C Y 2014 Solid State Ionics 263 46 Google Scholar
[26]	Zhou F, Cococcioni M, Marianetti C A, Morgan D, Ceder G 2004 Phys. Rev. B 70 235121 Google Scholar
[27]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[28]	Xu G G, Zhong K H, Yang Y M, Zhang J M, Huang Z G 2019 Solid State Ionics 338 25 Google Scholar
[29]	Ning F H, Gong X, Rao F Y, Zeng X M, Ouyang C Y 2016 Int. J. Electrochem. Sci. 11 1951
[30]	Chen Y, Yu Q, Xu G G, et al. 2019 ACS Appl. Mater. Interfaces 11 33043 Google Scholar
[31]	Hoang K 2017 Phys. Rev. Mater. 1 075403 Google Scholar

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First-principles study of effect of Mg doping on structural stability and electronic structure of LiCoO₂ cathode material

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Corresponding author: Xu Gui-Gui, xuguigui082@126.com ; Huang Zhi-Gao, zghuang@fjnu.edu.cn

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First-principles study of effect of Mg doping on structural stability and electronic structure of LiCoO2 cathode material

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Corresponding author: Xu Gui-Gui, xuguigui082@126.com ; Huang Zhi-Gao, zghuang@fjnu.edu.cn

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First-principles study of effect of Mg doping on structural stability and electronic structure of LiCoO₂ cathode material