Insights into graphene functionalization by single atom doping

Chemical modification of graphene is a common approach to control its electronic properties and hence fabricate electronic devices with new or improved functionalities. In this work we analyze, with density functional based calculations, the effect of chemical adsorption of fluorine atoms at different coverage levels on the electronic structure of graphene. We suggest a simple and general model for the shift of the Fermi level with coverage level and show the trends of the band gap and the Fermi level shift with coverage. We then show that the same model can be applied to explain the Fermi level shift in a different system of nitrogen substitution in graphene. Finally, we analyze the resulting charge transfer patterns and show that they are consistent with the model for the Fermi level shift.