Band-Gap tuning of graphene by dual AuCl3-Acceptor and N-Donor doping: A first principle study

Graphenes dual-doped by AuCl3-acceptor and N-donor have been investigated using the first principle calculations. The band gaps of the dual-doped graphenes are opened. Three supercell models of dual-doped graphenes were calculated for comparison. With the increasing of N-AuCl3 distance, the band-gap width of graphene decreases, but the work function and the formation energy (Eform) of graphene increases. We suggest the changes of band-gap width and Fermi level are attributed to the charge redistribution between N, AuCl3 and graphene. The change of Eform is originated from the variations of LCN(Å) and LCC(Å) caused by the interaction between AuCl3 and graphene layer.