Density functional theory calculations on graphene/α-SiO <inf>2</inf>(0001) interface

Publication Type:
Journal Article
Nanoscale Research Letters, 2012, 7
Issue Date:
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In this work, the graphene/α-SiO 2(0001) interface is calculated using density functional theory. On the oxygen-terminated SiO 2 surface, atomic structure reconstruction occurs at the graphene/SiO 2 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 SiO 2 surface is 2.805 Å, which is smaller than the 3.4 Å interlayer distance of graphite. In addition, the SiO 2 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. © 2012 Ao et al.
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