Ab Initio Study of Mono-Layer Graphene as an Electronical or Optical Sensor for Detecting B, N, O and F Atoms

  • M. Goudarzi
  • S. S. ParhizgarEmail author
  • J. Beheshtian


Using a first-principles calculation, the electronic and optical properties of graphene with B, N, O and F atom adsorption was studied. For the adatoms studied, distortion of the graphene layer is significant and causes a change in hybridization from sp2 to sp3. Also, it was found that B atom adsorption on graphene is n-type, F and O atoms adsorption on graphene are p-type semiconductor, while N adsorption has a metal behavior. N-absorbed graphene shows a magnetic moment, while B-, O-, and F-absorbed graphene show no magnetic moment. The optical absorption spectra of monolayer graphene have been calculated for the cases of in-plane (Ec), out of plane (E||c) and 45° polarization of light to the plane of the graphene layer and have been compared with atom adsorption on graphene. For (Ec), it was observed that the graphene was an optical sensor for finding F gas. In (E||c), it is an optical sensor for detecting the B atom in the environment.


Graphene density functional theory (DFT) structural and optical properties absorption coefficient 


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© The Minerals, Metals & Materials Society 2019

Authors and Affiliations

  1. 1.Plasma Physics Center, Science and Research BranchIslamic Azad UniversityTehranIran
  2. 2.Chemistry Department, Faculty of SciencesShahid Rajaee Teacher Training UniversityTehranIran

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