Common surface structures of graphene and Au(111) : The effect of rotational angle on adsorption and electronic properties

TL;DR

This study investigates how the rotational angle of graphene on Au(111) influences their surface structures, electronic properties, and Moiré pattern formation using van der Waals corrected density functional theory calculations.

Contribution

It reveals the dependence of electronic doping and lattice matching on the rotational angle of graphene on Au(111), highlighting the role of Moiré patterns.

Findings

Rotational angle affects lattice matching and Moiré pattern formation.

Electronic properties, including Fermi level shift, depend on the rotational angle.

Graphene exhibits p-type doping when adsorbed on Au(111).

Abstract

Graphene adsorption on Au(111) surface was explored to identify their common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain rotational angles on the gold surface has an important role on the lattice matching which causes Moir\'{e} patterns, and on the electronic properties of the resulting common cell structures. The dispersive weak interactions between carbon and gold layers lead to a downward shift of Fermi energy of the adsorption system with respect to the Dirac point of graphene showing a $p$-type doping character. Moreover, the shift was shown to depend on the rotational angle of graphene on Au(111).