Geometrical and Electronic Structure Investigations of S-doped Graphene

The geometrical and electronic structures of pure graphene and S-doped graphene have been investigated using plane wave pseudopotential method with generalized gradient approximation based on the density functional theory. The local structure change, Mulliken population, density of states, and electron density difference of S-doped graphene have been calculated. It can be observed that the Fermi level shifts towards the conduction band after the doping of sulfur atom. The results also suggest that there are chemical bonds formed between the sulfur and carbon atoms, and the charges transfer from the doped sulfur atom to graphene.