Abstract
In this work, the graphene/α-SiO2(0001) interface is calculated using density functional theory. On the oxygen-terminated SiO2 surface, atomic structure reconstruction occurs at the graphene/SiO2 interface to eliminate the dangling bonds. The interface interaction is 77 meV/C atom, which indicates that van der Waals force dominates the interaction, but it is stronger than the force between the graphene layers in graphite. The distance between graphene and the SiO2 surface is 2.805 Å, which is smaller than the 3.4 Å interlayer distance of graphite. In addition, the SiO2 substrate induces p-type doping in graphene and opens a small gap of 0.13 eV at the Dirac point of graphene, which is desirable for electronic device applications.
Highlights
Graphene, a single two-dimensional layer of graphite in hexagonal structure, is the starting point for many nanographite devices with promising electrical properties [1]
The atomic structure of the favorite graphene/a-SiO2 (0001) interface configuration with the distance between the graphene and SiO2 surface, d0 = 2.820 Å, is shown in Figure 1b, which is named as structure A; d0 is in the van der Waals distance range, but it is smaller than the interlayer distance of graphite of 3.4 Å
The surface reconstruction occurred after the relaxation which a covalent bond forms between the two O atoms on the particular Si atom to eliminate the dangling bonds
Summary
A single two-dimensional layer of graphite in hexagonal structure, is the starting point for many nanographite devices with promising electrical properties [1]. We investigate the graphene/a-SiO2 (0001) interface through density functional theory [DFT] calculations with considerations on surface reconstruction of SiO2. Based on the atomic structure study of a-SiO2(0001) surface using the first principles [24], the O-terminated surface was more stable where covalent bonds between two O atoms on a particular Si atom were formed. The graphene/a-SiO2(0001) interface is constructed based on the bulk structures. A structural relaxation process is allowed for C atoms in the graphene and all Si and O atoms in the substrate, except that the atoms of the lowest O-Si-O monolayer are fixed
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