Strain engineering of ion migration in LiCoO2

• 作者: Jia-Jing Li Yang Dai Jin-Cheng Zheng
• 来源期刊: 物理学前沿
• 年，卷（期）: 2022,（1）
• 所属期刊栏目: Condensed Matter & Materials Physics
• 页码范围: 160-167
• 页数: 8页
• 语种: 英文

摘要

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 sig-nificantly 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 Li-ion in LiCoO2,and therefore,indicates a new way to achieve better rate performance through strain engineering.