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Using the GW approximation, we study the electronic structure of the recentlysynthesized hydrogenated graphene, named graphane. For both conformations, theminimum band gap is found to be direct at the $\Gamma$ point, and it has avalue of 5.4 eV in the stable chair conformation, where H atoms attach C atomsalternatively on opposite sides of the two dimensional carbon network. In themeta-stable boat conformation the energy gap is 4.9 eV. Then, using a supercellapproach, the electronic structure of graphane was modified by introducingeither an hydroxyl group or an H vacancy. In this last case, an impurity stateappears at about 2 eV above the valence band maximum.

Accurate electronic band gap of pure and functionalized graphane from GW calculations