Electronic Properties of Au-Doped Narrow Armchair Graphene Nanoribbons: A First Principle Calculations
The centre Au-doped armchair graphene nanoribbons (AGNRs) are investigated using the local density approximation based on density function theory. The charge density, electronic energy band and project density of states of centre Au-doped AGNRs are calculated. Our results indicate the charge density is transferred between C and Au atoms and mainly located on the Au atoms. The centre Au-doped AGNRs are an indirect band gap semiconductor with an energy gap of 1.046 eV. The Fermi level is located on valence band so that the AGNRs of doping Au become into degenerate semiconductor. The project density of states is calculated to reveal localization and hybridization between C-2p and Au-6s, 5d electronic states. The localization and hybridization are much stronger in the valence band. The hybridization between C-2p and Au-6p electronic states are strongly in the conduction band.
Z.S. Liu, L.P. Xu, X.D. Liang, Z.H. Wang and H.M. Zhang
W. H. Wang et al., "Electronic Properties of Au-Doped Narrow Armchair Graphene Nanoribbons: A First Principle Calculations", Advanced Materials Research, Vol. 1015, pp. 155-158, 2014