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Stack-dependent ion diffusion behavior in two-dimensional bilayer C3B.
Gencai Guo1,2,3, Yan Peng1, Siwei Luo1
1Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Laboratory for Quantum Engineering and Micro-Nano Energy Technology, and School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, China. swluo@xtu.edu.cn.
Dalton Transactions (Cambridge, England : 2003)
|November 11, 2022
Summary
Stacking bilayer C3B materials enhances lithium-ion diffusion for better battery performance. The AB stacked configuration shows the lowest ion migration barrier, offering a new strategy for 2D material design.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Two-dimensional (2D) C-based materials exhibit excellent physicochemical properties.
- Electrical properties of layered materials are tunable via stacking patterns.
- Tuning ion diffusion properties through stacking in 2D materials is underexplored.
Purpose of the Study:
- Investigate bilayer C3B with different stackings as a lithium-ion battery anode.
- Explore the impact of stacking on ion diffusion properties.
- Identify optimal stacking configurations for enhanced lithium-ion transport.
Main Methods:
- First-principles calculations were employed.
- Systematic investigation of bilayer C3B structures.
- Analysis of electronic properties, Li bonding strength, and Li migration barriers.
Main Results:
- Bilayer C3B shows improved electronic properties (band gap 0.44-0.54 eV) and Li bonding (-2.82 to -3.27 eV) over monolayer.
- Stacking significantly regulates the intralayer lithium migration barrier.
- The AB stacked configuration exhibits the lowest migration barrier (0.100 eV).
- Fast ion diffusion channels in AB stacking result from layer distance and charge transfer.
Conclusions:
- Stacking engineering offers a novel strategy for tuning ion diffusion in 2D materials.
- Bilayer C3B, particularly the AB stacked form, shows promise as a lithium-ion battery anode.
- Understanding stacking effects is crucial for designing advanced 2D materials for energy storage.
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