Electrical control of the chemical bonding of fluorine on graphene

J. O. Sofo, A. M. Suarez, Gonzalo Usaj, P. S. Cornaglia, A. D. Hernández-Nieves, C. A. Balseiro

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Abstract

We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends on carrier doping. In neutral samples the F impurities induce a sp3-like bonding of the C atom below, generating a local distortion of the hexagonal lattice. As the graphene is electron-doped, the C atom retracts back to the graphene plane and for high doping (1014 cm-2) its electronic structure corresponds to a nearly pure sp2 configuration. We interpret this sp3-sp2 doping-induced crossover in terms of a simple tight-binding model and discuss the physical consequences of this change.

Original languageEnglish (US)
Article number081411
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number8
DOIs
StatePublished - Feb 17 2011

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Sofo, J. O., Suarez, A. M., Usaj, G., Cornaglia, P. S., Hernández-Nieves, A. D., & Balseiro, C. A. (2011). Electrical control of the chemical bonding of fluorine on graphene. Physical Review B - Condensed Matter and Materials Physics, 83(8), [081411]. https://doi.org/10.1103/PhysRevB.83.081411