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Title: Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

To better understand the effects of low-level fluorine in graphene-based sensors, first-principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single-layer graphene films. The results show that both graphite-2H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a CF defect. The lowest-binding energy state is found to correspond to two CF defects on nearest neighbor sites, with one fluorine above the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (BF) near the Fermi level, contributed mainly from the 2p orbitals of fluorine with a small contribution from the porbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the BF serve as a conduction band and open a band gap of 0.37 eV and 0.24 eV respectively. The binding energy decreases with decreasingmore » fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics.« less
ORCiD logo [1] ;  [2] ;  [1]
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
  2. National Energy Technology Lab. (NETL), Morgantown, WV (United States); National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 2191-1363
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 4; Journal Issue: 5; Journal ID: ISSN 2191-1363
ChemPubSoc Europe
Research Org:
Brown Univ., Providence, RI (United States). Dept. of Chemistry
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States