Scanning Tunneling Microscopy Simulations of Nitrogen- and Boron-Doped Graphene and Single-Walled Carbon Nanotubes

We report on studies of electronic properties and scanning tunneling microscopy (STM) of the most common configurations of nitrogen- or boron-doped graphene and carbon nanotubes using density functional theory. Charge transfer, shift of the Fermi level, and localized electronic states are analyzed as a function of the doping configurations and concentrations. The theoretical STM images show common fingerprints for the same doping type for graphene, and metallic or semiconducting nanotubes. In particular, nitrogen is not imaged in contrast to boron. STM patterns are mainly shaped by local density of states of the carbon atoms close to the defect. STM images are not strongly dependent on the bias voltage when scanning the defect directly. However, the scanning of the defect-free side of the tube displays a perturbation compared to the pristine tube depending on the applied bias.