Accurate electronic band gap of pure and functionalized graphane from GW calculations
Accurate electronic band gap of pure and functionalized graphane from GW calculations
Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the $\ensuremath{\Gamma}$ point, and it has a value of 5.4 eV in the stable chair conformation, where H atoms attach …