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

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

doi:10.7498/aps.68.20190503

Journals >Acta Physica Sinica >Volume 68 >Issue 18 >Page 187101-1 > Article

Acta Physica Sinica
Vol. 68, Issue 18, 187101-1 (2019)

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

Xiao-Tong Yan¹, Yu-Hua Hou^1、*, Shou-Hong Zheng¹, You-Lin Huang¹, and Xiao-Ma Tao²

Author Affiliations

¹School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063, China

²School of Physical Science and Technology, Guangxi University, Nanning 530004, China

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DOI: 10.7498/aps.68.20190503 Cite this Article

Xiao-Tong Yan, Yu-Hua Hou, Shou-Hong Zheng, You-Lin Huang, Xiao-Ma Tao. 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 [J]. Acta Physica Sinica, 2019, 68(18): 187101-1 Copy Citation Text

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(a) Crystal cell structure of Li2Co0.5R0.5SiO4 (R = Co, Ga, Ge and As); (b) the corresponding supercell. Green, pink, orange and blue tetrahedron represent LiO4, CoO4, RO4 and SiO4, respectively.(a) Li2Co0.5R0.5SiO4 (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)

Fig. 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. (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)

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Corresponding unit cell volume of LixCo0.5R0.5SiO4 (R = Co, Ga, Ge and As) at during delithiation x (x = 0, 1, 2).LixCo0.5R0.5SiO4 (R = Co, Ga, Ge, As; x = 0, 1, 2)脱锂过程中体积的变化

Fig. 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). 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

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Fig. 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). 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

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Fig. 4. Average deintercalation voltages of Li₂Co_0.5R_0.5SiO₄ (R = Co, Ga, Ge and As). Li₂Co_0.5R_0.5SiO₄ (R = Co, Ga, Ge, As)体系的理论平均脱嵌电压

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Fig. 5. Density of states of (a) Li₂CoSiO₄; (b) LiCoSiO₄; (c) CoSiO₄. 脱锂结构的态密度图　(a) Li₂CoSiO₄; (b) LiCoSiO₄; (c) CoSiO₄

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Fig. 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. 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

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Fig. 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. 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

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Fig. 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. 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

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