Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: diameter- and registration-dependent atomic configurations and electronic properties

Barraza-Lopez, Salvador; Albrecht, Peter M.; Romero, Nichols A.; Hess, Karl

Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: diameter- and registration-dependent atomic configurations and electronic properties

Authors

Barraza-Lopez, Salvador

Albrecht, Peter M.

Romero, Nichols A.

Hess, Karl

Description

We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-doping of the silicon slab representing the surface by the SWNT. We confirm this metallicity for nanotubes of different diameters and chiral angles, and find the effect to be independent of the orientation of the nanotubes on the surface. We also present adsorption energetics and configurations which show semiconducting SWNTs farther apart from the surface and transferring less charge, in comparison with metallic SWNTs of similar diameter.
Replaces old (Jan 2006) version; more supporting material. 11 pages, 8 figures, 7 tables