Single-sided-hydrogenated graphene: Density functional theorypredictions

TL;DR

This study uses density functional theory to predict that single-sided hydrogenation of graphene creates a stable semiconductor with an indirect bandgap of 1.89 eV, significantly altering its electronic and lattice properties.

Contribution

It provides the first detailed theoretical prediction of the electronic structure and stability of single-sided hydrogenated graphene, expanding understanding of graphene modifications.

Findings

Single-sided hydrogenation induces a 1.89 eV indirect bandgap.

The lattice parameter and C-C bonds are lengthened by 15%.

The material is thermodynamically stable.

Abstract

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in between the gapless graphene and wide bandgap graphane. We show that its electronic structure and lattice characteristics are substantially different from those of graphene, graphone, or graphane. The lattice parameter and C-C bond length are found to be lengthened by 15% of those of graphene. Our binding energy analysis confirms that such a single sided hydrogenation leads to thermodynamically stable material.