The electronic properties of Aurum-doped with both-edge narrow armchair graphene nanoribbons

摘要

The charge density, electronic energy band structure and density of states of Au-doped armchair graphene nanoribbons (AGNRs) with both-edge are investigated using the local density approximation based on density function theory. Our results indicate the charge density is transferred and mainly located on the Au atoms. The formation energy of Au-doped AGNRs is calculated for one-edge, both-edge and centre. So we predict that one-edge Au-doped AGNRs is an energetically favorable practice. The energy band structure shows extra bands at near Fermi level in the valence band, which is cause to promote conductivity. The project density of states is calculated and reveals that the localization and hybridization between C-2p, Au-6s, 6p,5d and H-1s electronic states are much stronger in the valence band and the conduction band group. A localization state is induced due to the absence of the bonding charge between Au and H atoms, which contributes to H-1s electronic states at -0.21 eV near the Fermi level. It causes Fermi level is crossed by the conduction band to make becoming metallic.