Tunable bandgap and magnetic ordering by adsorption of molecules on graphene

TL;DR

This study investigates how adsorption of water and gas molecules on graphene can modify its electronic and magnetic properties, enabling tunable bandgaps and magnetic ordering through defect-like effects.

Contribution

It demonstrates that molecular adsorption can control graphene's bandgap and magnetic states by displacing wavefunctions and breaking symmetries.

Findings

Adsorbed molecules act as defects, enabling bandgap tuning.

Molecular adsorption influences magnetic ordering at graphene edges.

Wavefunction displacement depends on molecule type.

Abstract

We have studied the electronic and magnetic properties of graphene and their modification due to the adsorption of water and other gas molecules. Water and gas molecules adsorbed on nanoscale graphene were found to play the role of defects which facilitate the tunability of the bandgap and allow us to control the magnetic ordering of localized states at the edges. The adsorbed molecules push the wavefunctions corresponding to $\alpha$-spin (up) and $\beta$-spin (down) states of graphene to the opposite (zigzag) edges. This breaks the sublattice and molecular point group symmetry that results in opening of a large bandgap. The efficiency of the wavefunction displacement depends strongly on the type of molecules adsorbed