Semiempirical model for nanoscale device simulations

Kurt Stokbro, Dan Erik Petersen, Søren Smidstrup, Anders Blom, Mads Ipsen, Kristen Kaasbjerg

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Abstract

We present a semiempirical model for calculating electron transport in atomic-scale devices. The model is an extension of the extended Hückel method with a self-consistent Hartree potential that models the effect of an external bias and corresponding charge rearrangements in the device. It is also possible to include the effect of external gate potentials and continuum dielectric regions in the device. The model is used to study the electron transport through an organic molecule between gold surfaces, and it is demonstrated that the results are in closer agreement with experiments than ab initio approaches provide. In another example, we study the transition from tunneling to thermionic emission in a transistor structure based on graphene nanoribbons.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume82
Issue number7
Pages (from-to)075420
ISSN0163-1829
DOIs
Publication statusPublished - 2010

Bibliographical note

Copyright 2010 American Physical Society

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