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A molecular view on electron transport in molecular electronic devices
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
2008 (English)In: Journal of Computational and Theoretical Nanoscience, ISSN 1546-1955, Vol. 5, no 4, 401-421 p.Article, review/survey (Refereed) Published
Abstract [en]

A review of a typical Green's function based scattering theory model for molecular electronics is presented. It focuses on the description of central part of the molecular devices, namely the molecule-metal junction. It allows to combine with various advanced density functional theory approaches to model elastic and inelastic electron transport properties of a variety of single molecular devices. It can treat the molecular junctions with either chemically or physically bonded molecular interfaces on equal footing and is fairly insensitive to the choice of functionals and basis sets. The method can capture the fundamental physics behind the electron transport properties and largely reproduce many experimental results for nonlinear current-voltage characteristics, inelastic electron tunneling spectroscopy, and single molecule field-effect transistors.

Place, publisher, year, edition, pages
2008. Vol. 5, no 4, 401-421 p.
Keyword [en]
molecular electronics, inelastic electron tunneling spectroscopy, field, effect transistor, effective core potentials, gate-controlled conductance, self-assembled, monolayers, gaussian-type basis, tunneling spectroscopy, organic-molecules, metal junctions, orbital methods, 1st-principles, transistor
URN: urn:nbn:se:kth:diva-17504ISI: 000255548400001ScopusID: 2-s2.0-47149102522OAI: diva2:335548
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-07-11Bibliographically approved

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