The electronic energy bands and state density of Aurum-doped with one-edge narrow armchair graphene nanoribbons

摘要

The charge density, electronic energy band and density of states of Au-doped armchair graphene nanoribbons (AGNRs) with one-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 one-edge Au -doped AGNRs have low formation energy. So we predict that one-edge Au-doped AGNRs is an energetically favorable practice. The energy band structure of Au-doped AGNRs 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 and Au-6s, 6p, 5d 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 -0.13 eV near the Fermi level. It causes Fermi level is crossed by the conduction band to make becoming metallic.