▎ 摘　　要

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 (Etorm) 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 E-form is originated from the variations of Lc-N(A) and Lc-c(A) caused by the interaction between AuCl3 and graphene layer. (C) 2017 Elsevier GmbH. All rights reserved.