Strain engineering of ion migration in LiCoO<sub>2</sub>

doi:10.1007/s11467-021-1086-5

Front. Phys.

2022, Vol. 17

Issue (1) : 13503 https://doi.org/10.1007/s11467-021-1086-5

RESEARCH ARTICLE

Strain engineering of ion migration in LiCoO₂

Jia-Jing Li¹, Yang Dai²(

), Jin-Cheng Zheng^1,^3,⁴(

)

¹. Department of Physics, and Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Xiamen University, Xiamen 361005, China
². Department of Chemical Engineering, School of Environmental and Chemical Engineering, and Institute for Sustainable Energy, Shanghai University, Shangda Road 99, Shanghai 200444, China
³. Department of Physics, Xiamen University Malaysia, 439000 Sepang, Selangor, Malaysia
⁴. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China

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Abstract

Strain engineering is a powerful approach for tuning various properties of functional materials. The influences of lattice strain on the Li-ion migration energy barrier of lithium-ions in layered LiCoO2 have been systemically studied using lattice dynamics simulations, analytical function and neural network method. We have identified two Li-ion migration paths, oxygen dumbbell hop (ODH), and tetrahedral site hop (TSH) with different concentrations of local defects. We found that Li-ion migration energy barriers increased with the increase of pressure for both ODH and TSH cases, while decreased significantly with applied tensile uniaxial c-axis strain for ODH and TSH cases or compressive in-plane strain for TSH case. Our work provides the complete strain-map for enhancing the diffusivity of Liion in LiCoO₂, and therefore, indicates a new way to achieve better rate performance through strain engineering.

Keywords LiCoO₂ strain engineering migration energy barrier lithium-ion battery

Corresponding Author(s): Yang Dai,Jin-Cheng Zheng

Issue Date: 23 August 2021

Cite this article:

Jia-Jing Li,Yang Dai,Jin-Cheng Zheng. Strain engineering of ion migration in LiCoO₂[J]. Front. Phys. , 2022, 17(1): 13503.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-021-1086-5
https://academic.hep.com.cn/fop/EN/Y2022/V17/I1/13503

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