E?ect of doping on the electronic properties of graphene

摘要

In the framework of a density functional theory, an ab initio calculation of a band structure of single-layer graphene doped by nitrogen atoms was carried out. It is established that structural and electronic properties of such systems are strongly in?uenced by a dopant concentration and its location in a crystal lattice of graphene. E?ects of doping of the graphene monolayer on its electronic spectrum are studied. These results indicate a possibility to regulate a band gap width by an appropriate choice of the dopant concentration and its location in the crystal lattice of graphene.