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

TL;DR

This study uses density functional theory to explore how silicon surface orientation affects graphene's work function and carrier density, revealing orientation-dependent covalent bonding and electronic property modifications.

Contribution

It provides new insights into the effects of silicon surface orientation on graphene's electronic properties, highlighting covalent bonding and carrier density changes without doping.

Findings

Graphene forms covalent bonds with Si (111) and (100), but not with (110).

Si (111) surface increases graphene's work function by 0.29 eV.

Carrier density in graphene can increase eighty times on Si (100) without doping.

Abstract

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.