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CNT Heterojunction Modeler

By Joe Ringgenberg1, Joydeep Bhattacharjee2, Jeffrey B. Neaton3, Jeffrey C Grossman4

1. University of California, Berkeley 2. Molecular Foundry, Lawrence Berkeley National Laboratory 3. Lawrence Berkeley National Laboratory 4. Massachusetts Institute of Technology

Study the structure and electronic properties of carbon nanotubes with linear heterojunctions.

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This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 1.01
Published on 07 Jul 2008, unpublished on 28 Jul 2008
Latest version: 1.02. All versions

doi:10.4231/D39W08Z36 cite this

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Since their invention, carbon nanotubes(CNT), which can be both semiconducting as well as metallic, have been postulated to have interesting active device aspects. For example, heterojunctions, made of two CNTs of different chiralities joined together through an interface of topological defects, have been associated with rectifying diode behavior. Determination of meaningful structures of these interfaces constitutes a major part of the study of such heterojunctions. In principle, any two CNTs of different chiralities can be joined through a single pentagon-heptagon pair, often forming a kinked interface, resulting into highly bent heterojunctions. Here we present a tool which renders the structure of linear heterojunctions between two CNTs of different chiralities but similar radii, joined together through an interface that may require more than one pentagon-heptagon defects. Subsequently, within a nearest neighbor tight-binding approximation, the tool provides density of states and zero bias transmission, as a functions of energy, calculated assuming semi-infinite CNT electrodes of matching chiralities on the two sides of the heterojunction.

Tags, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.