The Electronic Properties of Double and Single Configurations Aurum Adsorbed Armchair Graphene Nanoribbons

Abstract

The electronic properties of H-terminated armchair graphene nanoribbons (AGNRs), which can be adsorbed with double and single Aurum atoms, are investigated using the local density approximation based on density functional theory. The results indicate that double Aurum adsorbed AGNRs are a direct band gap semiconductor with an energy gap of 0.888 eV due to involving hybridization and charge transfer among C-2p and Au-6s, 6p, 5d electrons near the Fermi level. The H-terminated AGNRs for single Au-adsorbing is an indirect band gap semiconductor with energy gap of 0.543 eV due to hybridization among C-2p and Au-6s, 6p electrons and electrical conductivity of Aurum atoms. The Fermi level is located on conduction band so that the H-terminated AGNRs of single Au-adsorbing become into degenerate semiconductor. The charge density is located around Au atoms. Their band gap decrease with adsorbing Aurum atoms.