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Interfacial effects on lithium-ion diffusion in two-dimensional lateral black phosphorus-graphene heterostructures
Liyuan Cheng1,2, Mei Ge1,2, Jiali Chen1,2
1Key Laboratory of Spectral Measurement and Analysis of Shanxi Province, Shanxi Normal University, Taiyuan 030031, China.
Physical Chemistry Chemical Physics : PCCP
|February 16, 2023
Summary
Lateral black phosphorus-graphene heterostructures offer enhanced lithium-ion battery performance. Clar
Area of Science:
- Materials Science
- Nanotechnology
- Electrochemistry
Background:
- Two-dimensional (2D) materials are promising for lithium-ion batteries (LIBs).
- Interfacial properties significantly impact LIB charge/discharge dynamics.
- Lateral heterostructures offer tunable interface characteristics.
Purpose of the Study:
- Investigate atomic structures and electronic properties of black phosphorus-graphene (BP-G) heterostructures.
- Analyze lithium-ion diffusion in BP-G interfaces.
- Determine the effect of interface type on battery performance.
Main Methods:
- First-principles calculations were employed.
- Atomic structures and electronic properties were analyzed.
- Lithium-ion diffusion pathways and energy barriers were simulated.
Main Results:
- BP-G heterostructures with zigzag (ZZ) or Clar's rule interfaces are electronically stable.
- Clar's interfaces exhibit fewer interfacial states compared to perfect ZZ interfaces.
- Clar's interfaces provide more diffusion paths with lower energy barriers for Li-ion transport.
Conclusions:
- Lateral BP-G heterostructures show potential for advanced LIB applications.
- Clar's rule interfaces enhance Li-ion diffusion kinetics.
- This study provides insights for designing high-performance LIBs.
