Tailoring Graphene with Metals on Top

TL;DR

This study investigates how metallic doping, including alkali and transition metals, alters graphene's electronic properties using density functional theory, revealing charge transfer effects and potential magnetic instabilities.

Contribution

It provides a detailed theoretical analysis of how different metals influence graphene's electronic and magnetic behaviors, highlighting the role of hybridization and charge transfer.

Findings

Potassium doping causes significant charge transfer to graphene.

Palladium coating can induce magnetic instability in graphene.

Metallic doping effects depend on the type of metal used.

Abstract

We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive to whether graphene is doped with alkali or transition metals. We estimate the the charge transfer from a single layer of Potassium on top of graphene in terms of the local charging energy of the graphene sheet. The coating of graphene with a non-magnetic layer of Palladium, on the other hand, can lead to a magnetic instability in coated graphene due to the hybridization between the transition-metal and the carbon orbitals.