20102 First-principles calculation for group-IV graphane-like nanomaterials

Abstract

Hydrogenated graphene-like materials such as graphane, silicane, and germanane attract much attention of researchers because they have non-zero band gaps in their electronic structures. In this paper, the effect of strain on the electronic properties of these materials is investigated using first-principles calculation. Uniaxial or biaxial strains are imposed on the super cell for each material. It is found that the band gap of graphane gradually increases with the increase of the strain, whereas the band gaps of silicane and germanane decrease with the increase of the strain. Under uniaxial strain, there is little effect of the direction of the imposed strain on such strain dependences.