Journal
APPLIED SURFACE SCIENCE
Volume 257, Issue 17, Pages 7443-7446Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2011.02.135
Keywords
Graphene; Boron; Potential barrier
Categories
Funding
- National Natural Science Foundation of China [10974152, 10904123]
- National Basic Research Program of China [2009CB626611]
- NWU [08YJC19, 09YJC28, 09YSY13]
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The density functional theory (DFT) investigation shows that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. Lithium and boron atoms acted as charge contributors and recipients, which attracted to each other. Further investigations show that, the potential barrier for lithium diffusion on boron-doped graphene is higher than that of intrinsic graphene. The potential barrier is up to 0.22 eV when six boron atoms doped (B6C26), which is the lowest potential barrier in all the doped graphene. The potential barrier is dramatically affected by the surface structure of graphene. (C) 2011 Elsevier B.V. All rights reserved.
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