Investigation of structural and electronic transport properties of graphene and graphane using maximally localized Wannier functions

In this work, we have investigated one-sided and two-sided fully saturated hydrocarbons with C:H formula derived from a single sheet of graphene, which are called table-like and chair-like graphanes. The effects of full hydrogenation of graphene sheet, graphane, were studied using generalized gradient approximation of the density functional theory and the pseudopotential method. Total energy calculations show that chair-like conformer of graphane is more favorable than table-like one. A change of hybridization from sp2 to sp3 for chair-like conformer of graphane has been achieved. After full geometric relaxation of graphene and two phases of graphane, we obtain the adsorption geometry, adsorption energies, charge transfer, energy gap, density of states, quantum conductivity, and current for graphene and graphane. We show that the band gap induced by hydrogenation of graphene sheet in table-like conformer can greatly improve the electrical characteristics of graphene-based field effect transistors and its on/off ratio. We identify that graphene is acting as an acceptor after saturation with hydrogen.