The effects of electronic field on the atomic structure of the graphene/alpha-SiO2 interface

摘要

The atomic structure of the graphene/alpha-SiO2(0001) interface under electric field F with different intensities is studied using the density functional theory method. Simulation results indicate that the atomic structure of the graphene/alpha-SiO2(0001) interface has only a slight change under the condition of F <= 0.02 au. However, the distance between substrate and graphene d(0) changes evidently. Moreover, as F reaches 0.03 au, the formation of a C-O covalent bond on the interface is present, which would destroy the excellent electronic properties of graphene. Thus, there exists a maximum for F in application of the graphene.