Electrical control of the chemical bonding of fluorine on graphene

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

Research output: Contribution to journalArticle

68 Citations (Scopus)

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

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Graphite
Fluorine
Graphene
fluorine
graphene
Atoms
Doping (additives)
atoms
Electronic structure
electronic structure
adatoms
crossovers
Density functional theory
density functional theory
impurities
Impurities
configurations
Electrons
electrons

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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
Sofo, Jorge Osvaldo ; Suarez, A. M. ; Usaj, Gonzalo ; Cornaglia, P. S. ; Hernández-Nieves, A. D. ; Balseiro, C. A. / Electrical control of the chemical bonding of fluorine on graphene. In: Physical Review B - Condensed Matter and Materials Physics. 2011 ; Vol. 83, No. 8.
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Electrical control of the chemical bonding of fluorine on graphene. / Sofo, Jorge Osvaldo; Suarez, A. M.; Usaj, Gonzalo; Cornaglia, P. S.; Hernández-Nieves, A. D.; Balseiro, C. A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 83, No. 8, 081411, 17.02.2011.

Research output: Contribution to journalArticle

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