Graphene on silicon: effects of the silicon surface orientation on the work function and carrier density of graphene

• Published in: arXiv.org 2021-07
• Main Authors: Sun, Y W, Holec, D, Gehringer, D, L Li, Fenwick, O, Dunstan, D J, Humphreys, C J
• Format: Article
• Language: English
• Subjects: Carrier density; Chemical bonds; Conduction bands; Covalent bonds; Density functional theory; Electron density; Environmental effects; Fermi surfaces; Graphene; Photovoltaic cells; Silicon substrates; Solar cells; Work functions
• ISSN: 2331-8422

Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when placed close enough on Si (111) and (100) surfaces, but not on the (110) surface. The presence of a Si (111) surface shifts the Fermi level of graphene into its conduction band, resulting in an increase of the work function by 0.29 eV and of the electron density by three orders of magnitude. The carrier density of graphene can also be increased by eighty times on a Si (100) substrate without doping, due to the modification of the density of states near the Dirac point. No interfacial covalent bond can be formed on Si (110). These striking effects that different orientations of a silicon substrate can have on the properties of graphene are related to the surface density of the silicon surface. Applying the results to a real device of a specific orientation requires further consideration of surface reconstructions, lattice mismatch, temperature, and environmental effects.