Computational Methods

The European Physical Journal B

, Volume 74, Issue 1, pp 135-138

First online:

Electronic transport calculation of adsorbate NO2 and NO molecules on graphene using Maximally Localized Wannier functions

  • K. ImaniAffiliated withScience and Research Branch, Islamic Azad University Email author 
  • , M. R. AbolhassaniAffiliated withScience and Research Branch, Islamic Azad UniversityDepartmant of physics, Tarbiat modares University
  • , A. A. Sabouri-DodaranAffiliated withPayame Noor University

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In this paper we have investigated the adsorption of the gas molecules (NO2, NO) on graphene, using first-principles methods. For full geometric relaxation of the molecules in the vicinity of a graphene sheet, we obtain the adsorption geometry, adsorption energies, charge transfer and density of states (DOS). We can identify which of the adsorbate molecules is acting as donor or acceptor. We find that the conductance of graphene at the Fermi level decreases with adsorbing NO2 molecules and increases with adsorbing NO molecules.