(formula presented) real-space method for ab initio quantum transport calculations: Application to carbon nanotube–metal contacts

J. L. Fattebert, Marco Buongiorno Nardelli, J. Bernholc

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

We present an ab initio (formula presented) method that combines an accurate optimized-orbital solution of the electronic structure problem with an efficient Green’s function technique for evaluating the quantum conductance. As an important illustrative example, we investigate carbon nanotube–metal contacts and explain the anomalously large contact resistance observed in nanotube devices as due to the spatial separation of their conductance eigenchannels. The results for various contact geometries and strategies for improving device performance are discussed.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number24
DOIs
StatePublished - 2001
Externally publishedYes

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