Nemec, Norbert and Tomanek, David and Cuniberti, Gianaurelio
Contact dependence of carrier injection in carbon nanotubes: An ab initio study.
Physical Review Letters 96, 076802.
Other URL: http://dx.doi.org/10.1103/PhysRevLett.96.076802
We combine density functional theory with transport calculations to provide a microscopic basis for distinguishing between `good' and `poor' metal contacts to nanotubes. Comparing Ti and Pd as examples of different contact metals, we trace back the observed superiority of Pd to the nature of the metal-nanotube hybridization. Based on large scale Landauer transport calculations, we suggest that the `optimum' metal-nanotube contact combines a weak hybridization with a large contact length between the metal and the nanotube.