First-principles study of doped graphene with single and double vacancies

The electronic properties of graphene can be manipulated by introducing dopant impurity. In this work, we study single-atom doped graphene in single and double vacancies from a density functional theory approach. More than 70 different dopant elements are investigated throughout the periodic table. The electronic structure and the related properties, such as bandgap and magnetic moment, are analyzed. We also discuss the influence of configuration on these properties. These results suggest the possibility of manipulating the electronic properties of graphene and broad application prospects.