Non-equilibrium Green’s function (NEGF) simulation of metallic carbon nanotubes including vacancy defects
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- Neophytou, N., Ahmed, S. & Klimeck, G. J Comput Electron (2007) 6: 317. doi:10.1007/s10825-006-0116-4
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The electronic behavior of metallic carbon nanotubes under the influence of externally applied electric fields is investigated using the Non-Equilibrium Green’s function method self consistently coupled with three-dimensional (3D) electrostatics. A nearest neighbor tight binding model based on a single pz orbital for constructing the device Hamiltonian is used. The 3D Poisson equation is solved using the Finite Element Method. Carbon nanotubes exhibit a very weak metallic behavior, and external electric fields can alter the electrostatic potential of the tubes significantly. A single vacancy defect in the channel of a metallic carbon nanotube can decrease its conductance by a factor of two. More than one vacancy can further decrease the conductance.