Formation and electronic properties of hydrogenated few layer graphene

Abstract

Motivated by the controversial experimental conclusions on the affinity of few layer graphenes (FLGs) towards hydrogen plasma, we systematically investigate the hydrogenation of FLGs within the framework of density functional theory. The approaching hydrogen atoms from both sides of an FLG induce a structural transition from a layered structure into a hydrogen passivated thin diamond film (HP-TDF). The very low transition barrier of FLG hydrogenation indicates the feasibility of FLG hydrogenation through the proposed mechanism. The increasing formation energy with the thickness of FLGs implies that hydrogenation of single layer graphene is easier than that of FLG, which is in agreement with most experimental observations. Moreover, the electronic properties of HP-TDFs and the hydrogenated bilayer graphene ribbons are also studied.