Authors: A. Maiti, J. Hoekstra, J. Andzelm, N. Govind, A. Ricca, A. Svizhenko, H. Mehrez and M.P. Anantram
Affilation: Accelrys Inc., United States
Pages: 236 - 239
Keywords: nanotubes, electronic transport, DFT, NEGF
Electronics based on carbon nanotubes (CNT) has received a lot of attention recently because of its tremendous application potential, such as active components and interconnects in nanochips, nanoelectromechanical systems (NEMS), display devices, and chemical and biological sensors. However, as with most nanoelectronic systems, successful commercial deployment implies structural control at the molecular level. To this end, it is clearly necessary to understand the effect of contacts, topological defects, dopants, and chemisorbed atoms and molecules on the electronic transport through CNT’s. This talk will summarize our computational efforts to address some of the above questions. Examples include: wetting properties and bonding strength of metal contacts on the CNT surface, the effect of Stone-Wales defects on the chemisorption of O2 and NH3, and how such chemisorbed species and defects effect the electronic transmission and conductance. Our approach is based on first-principles density functional theory (DFT) to compute equilibrium structures, and non-equilibrium Green’s function (NEGF) methods, using both DFT and semi-empirical tight-binding formalisms, for computing electronic transport properties.