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First-principles study of electrochemical gate-controlled conductance in molecular junctions
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
National Key Lab. for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2006 (English)In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 6, no 9, 2091-2094 p.Article in journal (Refereed) Published
Abstract [en]

A first-principles computational method is developed to study the electrochemical gate-controlled conductance in molecular junctions. It has been applied to a single molecular field-effect transistor made by a perylene tetracaboxylic diimide molecule connected to gold electrodes and has successfully reproduced the experimentally observed huge gate voltage effect on the current. It is found that such a significant gain is a result of the large polarization of the molecule induced by the huge local electrical field generated by the electrochemical gate. The resonant electron tunneling through unoccupied molecular orbitals is shown to be the dominant transport process.

Place, publisher, year, edition, pages
2006. Vol. 6, no 9, 2091-2094 p.
Keyword [en]
Gold electrodes; Molecular junctions; Molecular orbitals; Resonant electron tunneling; Computational methods; Electric fields; Electrochemistry; Electron tunneling; Field effect transistors; Molecular dynamics; Computer Simulation; Electric Conductivity; Electrochemistry; Equipment Design; Equipment Failure Analysis; Microelectrodes; Models, Chemical; Models, Molecular; Nanostructures; Transistors
National Category
Biochemistry and Molecular Biology
Identifiers
URN: urn:nbn:se:kth:diva-6990DOI: 10.1021/nl061376zISI: 000240465100045PubMedID: 16968031Scopus ID: 2-s2.0-33749680460OAI: oai:DiVA.org:kth-6990DiVA: diva2:11857
Note
QC 20100730Available from: 2007-04-17 Created: 2007-04-17 Last updated: 2017-12-14Bibliographically approved
In thesis
1. A Quantum Chemical View of Molecular and Nano-Electronics
Open this publication in new window or tab >>A Quantum Chemical View of Molecular and Nano-Electronics
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This dissertation presents a generalized quantum chemical approach for electron transport in molecular electronic devices based on Green's function scattering theory. It allows to describe both elastic and inelastic electron transport processes at first principles levels of theory, and to treat devices with metal electrodes either chemically or physically bonded to the molecules on equal footing. Special attention has been paid to understand the molecular length dependence of current-voltage characteristics of molecular junctions. Effects of external electric fields have been taken into account non-perturbatively, allowing to treat electrochemical gate-controlled single molecular field effect transistors for the first time. Inelastic electron tunneling spectroscopy of molecular junctions has been simulated by including electron-vibration couplings. The calculated spectra are often in excellent agreement with experiment, revealing detailed structure information about the molecule and the bonding between molecule and metal electrodes that are not accessible in the experiment.

An effective central insertion scheme (CIS) has been introduced to study electronic structures of nanomaterials at first principles levels. It takes advantage of the partial periodicity of a system and uses the fact that long range interaction in a big system dies out quickly. CIS method can save significant computational time without loss of accuracy and has been successfully applied to calculate electronic structures of one- , two- , and three-dimensional nanomaterials, such as sub-116 nm long conjugated polymers, sub-200nm long single-walled carbon nanotubes, sub-60 base pairs DNA segments, nanodiamondoids of sub-7.3nm in diameter and Si-nanoparticles of sub-6.5nm in diameter at the hybrid density functional theory level. The largest system under investigation consists of 100,000 electrons. The formation of energy bands and quantum confinement effects in these nanostructures have been revealed. Electron transport properties of polymers, SWCNTs and DNA have also been calculated.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. 70 p.
National Category
Biochemistry and Molecular Biology
Identifiers
urn:nbn:se:kth:diva-4335 (URN)978-91-7178-618-0 (ISBN)
Public defence
2007-04-24, FA32, AlbaNova, Roslagstullsbacken, Stockholm, 14:00
Opponent
Supervisors
Note
QC 20100729. Ändrat felaktig titel "Theoretical Chemistry, Molecular and Nano-electronics" 20100729.Available from: 2007-04-17 Created: 2007-04-17 Last updated: 2010-07-30Bibliographically approved

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