Multiferroic hydrogenated graphene bilayer

Abstract

We investigated the multiferroic properties of a hydrogenated graphene bilayer using first-principles calculations. The proposed material is composed of one fully hydrogenated and one semi-hydrogenated graphene monolayer. Inside the van der Waals gap, hydrogen atoms are only adsorbed on either the top or the bottom layer of graphene, thus breaking the centrosymmetry. The calculated electric polarization is 0.137 × 10⁻¹⁰ C m⁻¹, with the transition barrier of switching the polarization being 393 meV per formula unit. We showed that ferroelectricity can be preserved down to atomic thickness. We also studied the domain wall energy and its migration for various domain wall densities, and our results indicate a robust polarization configuration against room temperature thermal fluctuation. As graphene is known to be able to sustain large strain, we further explored ferroelectricity tuning via strain, and found that the polarization can be effectively tuned up to 20% without perturbing the polarization switching barrier. Our results suggest a realizable multiferroic two-dimensional material using the most used two-dimensional material, graphene.