Modeling electronic properties and quantum transport in doped and defective graphene

• We review the effect of defects on the electronic and transport properties of graphene.
• We survey point defects and extended defects.
• We discuss results obtained from electronic structure and transport simulations.
• A multi-scale multi-method approach is used.

The outstanding transport properties of graphene drastically depend on the details of its atomic structure. Thus, modifying the carbon hexagonal network at the atomic level in the form of point defects (chemical dopants, structural modifications) or extended defects (grain boundaries, extended lines of defects) is of paramount importance for the complete understanding of experimental transport measurements on “real” graphene samples. Furthermore, it is crucial to deeply scrutinize the effect of a specific defect on the electronic structure of graphene, because controlled defect introduction may be used to tune the transport properties of graphene in a desired direction for specific applications. In this review, the landscape of defects and their importance in both the electronic structure and the transport properties of graphene are presented using ab initio and tight-binding simulations.