Extended Huckel theory for band structure, chemistry, and transport. I. Carbon nanotubes

We describe a semiempirical atomic basis extended Huckel theoretical (EHT) technique that can be used to calculate bulk band structure, surface density of states, electronic transmission, and interfacial chemistry of various materials within the same computational platform. We apply this method to study multiple technologically important systems, starting with carbon nanotubes and their interfaces and silicon-based heterostructures in our follow-up paper [D. Kienle , J. Appl. Phys. 100, 043715 (2006), following paper]. We find that when it comes to quantum transport through interesting, complex heterostructures including gas molecules adsorbed on nanotubes, the Huckel band structure offers a fair and practical compromise between orthogonal tight-binding theories with limited transferability between environments under large distortion and density functional theories that are computationally quite expensive for the same purpose. (c) 2006 American Institute of Physics.