Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5024851 | Optik - International Journal for Light and Electron Optics | 2018 | 5 Pages |
Abstract
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(Ã
) and LCC(Ã
) caused by the interaction between AuCl3 and graphene layer.
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Authors
Li Duan, Yahui Zhang, Xiaojiao Cheng, Yan Zhang, Wenxue Zhang, Juan Wang, Fei Han,