Electronic structure of defects and quantum transport in carbon nanotubes

Understanding of the electronic structure and the electrical transport properties on the nanoscale becomes increasingly important for the development of the next-generation nanodevices. We have developed a first-principles pseudopotential method to calculate the quantum conductance as well as the self-consistent charge distributions of nanostructures and studied the electronic structure and quantum conductance of carbon nanotubes with impurities or defects. Even if the carbon nanotube is metallic instead of semiconducting, boron and nitrogen atoms create acceptor-like and donor-like states which act as scattering centers for conducting electrons. Various defect geometries such as Stone-Wales defects are considered which give rise to interesting localized states and the corresponding conductance characteristics. These localized states are in resonance with the extended states of the metallic nanotube and form quasi-bound states with broadened energy levels leading to novel conductance behaviors. For semiconducting carbon nanotubes, it is shown that various defects located at the junction of two different tubes can produce both shallow and deep defect levels. Theoretical predictions are closely compared with recent scanning tunneling microscopy and scanning tunneling spectroscopy data.