First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li<sub>2</sub>CoSiO<sub>4</sub> serving as cathode material for Li-ion batteries

Yan Xiao-Tong; Hou Yu-Hua; Zheng Shou-Hong; Huang You-Lin; Tao Xiao-Ma

doi:10.7498/aps.68.20190503

Abstract

Silicate cathode material Li₂CoSiO₄ has received wide attention due to high theoretical capacity. However, the high discharge makes the existing electrolyte unable to satisfy the requirements of its use, and the poor cyclic stability limits its further application and development. The high discharge and cycle stability of Li₂CoSiO₄ cathode material can be improved by doping corresponding elements. The effects of non-transition high-valent elements of Ga, Ge and As doping on structural, electrochemical and electronic properties of Li-ion battery cathode material Li₂CoSiO₄ are systematically studied by the first-principles calculations based on density functional theory within the generalized gradient approximation with Hubbard corrections (GGA + U). The calculation results show that the maximum expansion range of the unit cell volume of Li₂CoSiO₄ cathode material during lithium ion removal is 3.5%. However, the Ga, Ge and As doping reduce the variation range of unit cell volume during the delithiation of the system, which is beneficial to the improvement of the cycle stability of Li₂CoSiO₄ material. Furthermore, the Ga, Ge and As doping can reduce the theoretical average deintercalation voltages of extraction for the first Li⁺ in per formula unit; the theoretical average deintercalation voltages of the doping systems decrease by 1.65 V, 1.64 V and 1.64 V, respectively, compared with the deintercalation voltage of the undoped Li₂CoSiO₄ system. Meanwhile, except for the Ga doping, the Ge and As doping can also effectively reduce their theoretical average deintercalation voltagesin the secondary delithiation process. The density of states and magnetic moment show that Co²⁺ has a strong binding effect on the 3d orbital electrons, which makes it difficult for Co²⁺ in Li₂CoSiO₄ material to lose electrons for participating in the charge compensation in the process of Li⁺ removal. However, the Ga, Ge and As doping can effectively participate in the charge compensation of the system in the process of Li⁺ removal, which is the main reason for the decrease of the theoretical average deintercalation voltage of the system. In addition, the Ge doping reduces the band gap value of the Li₂CoSiO₄ from 3.7 eV to 2.49 eV, while the Ga doping and the As doping introduce the donor defects, and thus making the doping system exhibit metallic properties, which can improve the conductivity of the system to some extent.

Keywords:

Authors and contacts

1.
School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063, China
2.
School of Physical Science and Technology, Guangxi University, Nanning 530004, China

Corresponding author: Hou Yu-Hua, hyhhyl@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11304146) and the Scientific Research Fundation of the Education Department of Jiangxi Province, China (Grant Nos. GJJ170587, GJJ160713).

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References

[1]	Larcher D, Tarascon J M 2015 Nat. Chem. 7 19
[2]	Meng Y S, Dompablo M E A 2009 Energy Environ. Sci. 2 589 Google Scholar
[3]	Ding Y F, Zhao Q Q, Yu Z L, Zhao Y Q, Liu B, He P B, Zhou H, Li K L, Yin S F, Cai M Q 2019 J. Mater. Chem. C 7 7433 Google Scholar
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图 1 (a) Li₂Co_0.5R_0.5SiO₄ (R = Co, Ga, Ge, As)晶胞结构; (b)相应的超胞结构(绿色、粉色、橙色和蓝色四面体分别表示LiO₄, CoO₄, RO₄和SiO₄)

Figure 1. (a) Crystal cell structure of Li₂Co_0.5R_0.5SiO₄ (R = Co, Ga, Ge and As); (b) the corresponding supercell. Green, pink, orange and blue tetrahedron represent LiO₄, CoO₄, RO₄ and SiO₄, respectively.

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图 2 Li_xCo_0.5R_0.5SiO₄ (R = Co, Ga, Ge, As; x = 0, 1, 2)脱锂过程中体积的变化

Figure 2. Corresponding unit cell volume of Li_xCo_0.5R_0.5SiO₄ (R = Co, Ga, Ge and As) at during delithiation x (x = 0, 1, 2).

DownLoad: Full-Size Img PowerPoint

图 3 Li_xCo_0.5R_0.5SiO₄ (R = Co, Ga, Ge, As; x = 0, 1, 2)脱锂过程中晶格常数a, b和c的变化

Figure 3. Variations of lattice parameters a, b and c of Li_xCo_0.5R_0.5SiO₄ (R = Co, Ga, Ge, As) at during delithiation x (x = 0, 1, 2).

DownLoad: Full-Size Img PowerPoint

图 4 Li₂Co_0.5R_0.5SiO₄ (R = Co, Ga, Ge, As)体系的理论平均脱嵌电压

Figure 4. Average deintercalation voltages of Li₂Co_0.5R_0.5SiO₄ (R = Co, Ga, Ge and As).

DownLoad: Full-Size Img PowerPoint

图 5 脱锂结构的态密度图　(a) Li₂CoSiO₄; (b) LiCoSiO₄; (c) CoSiO₄

Figure 5. Density of states of (a) Li₂CoSiO₄; (b) LiCoSiO₄; (c) CoSiO₄.

DownLoad: Full-Size Img PowerPoint

图 6 脱锂结构(a) Li₂Co_0.5Ga_0.5SiO₄, (b) LiCo_0.5Ga_0.5SiO₄, (c) Co_0.5Ga_0.5SiO₄的态密度图; (d)在脱锂过程中Li_xCo_0.5Ga_0.5SiO₄(x = 0, 1, 2)中Ga的PDOS图

Figure 6. Density of states of (a) Li₂Co_0.5Ga_0.5SiO₄, (b) LiCo_0.5Ga_0.5SiO₄, (c) Co_0.5Ga_0.5SiO₄; (d) the PDOS of Ga in Li_xCo_0.5Ga_0.5SiO₄ (x = 0, 1, 2) during delithiation.

DownLoad: Full-Size Img PowerPoint

图 7 脱锂结构(a) Li₂Co_0.5Ge_0.5SiO₄, (b) LiCo_0.5Ge_0.5SiO₄, (c) Co_0.5Ge_0.5SiO₄的态密度图; (d)表示在脱锂过程中Li_xCo_0.5Ge_0.5SiO₄ (x = 0, 1, 2)中Ge的PDOS

Figure 7. Density of states of (a) Li₂Co_0.5Ge_0.5SiO₄, (b) LiCo_0.5Ge_0.5SiO₄, (c) Co_0.5Ge_0.5SiO₄; (d) the PDOS of Ge in Li_xCo_0.5Ge_0.5SiO₄ (x = 0, 1, 2) during delithiation.

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图 8 脱锂结构(a) Li₂Co_0.5As_0.5SiO₄, (b) LiCo_0.5As_0.5SiO₄, (c) Co_0.5As_0.5SiO₄的态密度图; (d)在脱锂过程中Li_xCo_0.5As_0.5SiO₄ (x = 0, 1, 2)中As的PDOS

Figure 8. Density of states of (a) Li₂Co_0.5As_0.5SiO₄, (b) LiCo_0.5As_0.5SiO₄, (c) Co_0.5As_0.5SiO₄; (d) the PDOS of As in Li_xCo_0.5As_0.5SiO₄ (x = 0, 1, 2) during delithiation.

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表 1 Co离子的磁矩和氧化态

Table 1. Magnetic moment and oxidation state of Co ion.

结构磁矩/μ_B 氧化态

Li₂CoSiO₄ 2.79 +2 (4s⁰3d⁷)
LiCoSiO₄ 3.18 +3 (4s⁰3d⁶)
CoSiO₄ 3.34 +3 (4s⁰3d⁶)

DownLoad: CSV

表 2 Co离子的磁矩和氧化态

Table 2. Magnetic moment and oxidation state of Co ion.

结构磁矩/μ_B 氧化态

Li₂Co_0.5Ga_0.5SiO₄ 2.79 +2 (4s⁰3d⁷)
LiCo_0.5Ga_0.5SiO₄ 3.18 +3 (4s⁰3d⁶)
Co_0.5Ga_0.5SiO₄ 3.26 +3 (4s⁰3d⁶)

DownLoad: CSV

表 3 Co离子的磁矩和氧化态

Table 3. Magnetic moment and oxidation state of Co ion.

结构磁矩/μ_B 氧化态

Li₂Co_0.5Ge_0.5SiO₄ 2.79 +2 (4s⁰3d⁷)
LiCo_0.5Ge_0.5SiO₄ 2.79 +2 (4s⁰3d⁷)
Co_0.5Ge_0.5SiO₄ 3.35 +3 (4s⁰3d⁶)

DownLoad: CSV

表 4 Co离子的磁矩和氧化态

Table 4. Magnetic moment and oxidation state of Co ion.

结构磁矩/μ_B 氧化态

Li₂Co_0.5As_0.5SiO₄ 2.79 +2 (4s⁰3d⁷)
LiCo_0.5As_0.5SiO₄ 2.79 +2 (4s⁰3d⁷)
Co_0.5As_0.5SiO₄ 3.26 +3 (4s⁰3d⁶)

DownLoad: CSV

[1]	Larcher D, Tarascon J M 2015 Nat. Chem. 7 19
[2]	Meng Y S, Dompablo M E A 2009 Energy Environ. Sci. 2 589 Google Scholar
[3]	Ding Y F, Zhao Q Q, Yu Z L, Zhao Y Q, Liu B, He P B, Zhou H, Li K L, Yin S F, Cai M Q 2019 J. Mater. Chem. C 7 7433 Google Scholar
[4]	Deng X Z, Zhao Q Q, Zhao Y Q, Cai M Q 2019 Curr. Appl. Phys. 19 279 Google Scholar
[5]	Xu B, Qian D, Wang Z, Meng Y S 2012 Mater. Sci. Eng. R-Rep. 73 51 Google Scholar
[6]	Zhao Y Q, Wang X, Liu B, Yu Z L, He P B, Wan Q, Cai M Q, Yu H L 2018 Org. Electron. 53 50 Google Scholar
[7]	Zhao Y Q, Ma Q R, Liu B, Yu Z L, Yang J L, Cai M Q 2018 Nanoscale 10 8677 Google Scholar
[8]	Dominko R, Bele M, Kokalj A, Gaberscek M, Jamnik J 2007 J. Power Sources 174 457 Google Scholar
[9]	Sasaki H, Nemoto A, Moriya M, Miyahara M, Hokazono M, Katayama S, Akimoto Y, Nakajima A, Hirano S I 2015 Ceram. Int. 41 S680 Google Scholar
[10]	Lyness C, Delobel B, Robert A A, Bruce P G 2007 Chem. Commun. 46 4890
[11]	嘉明珍 2017 博士学位论文(成都: 西南交通大学) Jia M Z 2017 Ph. D. Dissertation (Chengdu: Southwest Jiaotong University) (in Chinese)
[12]	Zhang Z F, Chen Z L, Zhang X H, Wu D Y, Li J 2018 Electrochim. Acta 264 166 Google Scholar
[13]	Wu S Q, Zhu Z Z, Yang Y, Hou Z F 2009 Trans. Nonferrous Met. Soc. 19 182 Google Scholar
[14]	Du H W, Zhang X H, Chen Z L, Wu D Y, Zhang Z F, Li J 2018 RSC Adv. 8 22813
[15]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[16]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[17]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[18]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[19]	Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943 Google Scholar
[20]	Zhou F, Cococcioni M, Marianetti C A, Morgan D, Ceder G 2004 Phys. Rev. B 70 235121 Google Scholar
[21]	Robert A A, Lyness C, Ménétrier M, Bruce P G 2010 Chem. Mater. 22 1892 Google Scholar
[22]	Zhou F, Cococcioni M, Kang K, Ceder G 2004 Electrochem. Commun. 6 1144 Google Scholar
[23]	Graetz J, Hightower A, Ahu C C, Yazami R, Rez P, Fultz B 2002 J. Phys. Chem. B 106 1286
[24]	Marianetti C A, Kotliar G, Ceder G 2004 Phys. Rev. Lett. 92 196405 Google Scholar
[25]	Zhong G H, Li Y L, Yan P, Liu Z, Xie M H, Lin H Q 2010 J. Phys. Chem. C 114 3693 Google Scholar
[26]	Li L, Zhu L, Xu L H, Cheng T M, Wang W, Li X, Sui Q T 2014 J. Mater. Chem. A 2 4251 Google Scholar
[27]	Zhang P, Hu C H, Wu S Q, Zhu Z Z, Yang Y 2012 Phys. Chem. Chem. Phys. 14 7346 Google Scholar
[28]	Chakrabarti S, Thakur A K, Biswas K 2017 Electrochim. Acta 236 288 Google Scholar
[29]	Li Y S, Cheng X, Zhang Y 2013 Electrochim. Acta 112 670 Google Scholar
[30]	Wu S Q, Zhang J H, Zhu Z Z, Yang Y 2007 Curr. Appl. Phys. 7 611 Google Scholar
[31]	嘉明珍, 王红艳, 陈元正, 马存良, 王辉 2015 物理学报 64 087101 Google Scholar Jia M Z, Wang H Y, Chen Y Z, Ma C L, Wang H 2015 Acta Phys. Sin. 64 087101 Google Scholar
[32]	Zhang P, Zheng Y, Wu S Q, Zhu Z Z, Yang Y 2014 Comput. Mater. Sci. 83 45 Google Scholar
[33]	Huang Y L, Fan W B, Hou Y H, Guo K X, Ouyang Y F, Liu Z W 2017 J. Magn. Magn. Mater. 429 263 Google Scholar
[34]	Boyd R J, Markus G E 1981 J. Chem. Phys. 75 5385 Google Scholar
[35]	Pauling L 1960 The Nature of The Chemical Bond (London: Oxford University Press) p100

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First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li₂CoSiO₄ serving as cathode material for Li-ion batteries

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Corresponding author: Hou Yu-Hua, hyhhyl@163.com

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结构	磁矩/μ_B	氧化态
Li₂CoSiO₄	2.79	+2 (4s⁰3d⁷)
LiCoSiO₄	3.18	+3 (4s⁰3d⁶)
CoSiO₄	3.34	+3 (4s⁰3d⁶)

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First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li2CoSiO4 serving as cathode material for Li-ion batteries

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Corresponding author: Hou Yu-Hua, hyhhyl@163.com

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First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li₂CoSiO₄ serving as cathode material for Li-ion batteries