Lithium diffusion at Si-C interfaces in silicon-graphene composites

Journal Article · Mon Aug 04 00:00:00 EDT 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4892829· OSTI ID:22314527

Odbadrakh, Khorgolkhuu ^[1]; McNutt, N. W. ^[2]; Nicholson, D. M. ^[3]; Rios, O. ^[4]; Keffer, D. J. ^[5]

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1. Joint Institute for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830 (United States)
2. Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)
3. Computational Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830 (United States)
4. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830 (United States)
5. Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)

Models of intercalated Li and its diffusion in Si-Graphene interfaces are investigated using density functional theory. Results suggest that the presence of interfaces alters the energetics of Li binding and diffusion significantly compared to bare Si or Graphene surfaces. Our results show that cavities along reconstructed Si surface provide diffusion paths for Li. Diffusion barriers calculated along these cavities are significantly lower than penetration barriers to bulk Si. Interaction with Si surface results in graphene defects, creating Li diffusion paths that are confined along the cavities but have still lower barrier than in bulk Si.

• OSTI ID: 22314527
• Journal Information: Applied Physics Letters, Vol. 105, Issue 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
DEFECTS
DENSITY FUNCTIONAL METHOD
DIFFUSION BARRIERS
GRAPHENE
LITHIUM
SILICON
SURFACES