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Quantum chemical study of coherent electron transport in oligophenylene molecular junctions of different lengths
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2005 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 412, no 4-6, 406-410 p.Article in journal (Refereed) Published
Abstract [en]

The coherent electron transportation properties of the gold-oligophenylene-gold junctions of different lengths have been studied by means of a generalized quantum chemical approach. The experimentally measured length dependence of current flow in the junctions has been well reproduced by the hybrid density functional theory calculations. It is found that the current-voltage characteristics of the junctions depend strongly on the metal-molecule bonding distances. With the help of the calculations, the possible gold-molecule bonding distances in the experimental devices are identified.

Place, publisher, year, edition, pages
2005. Vol. 412, no 4-6, 406-410 p.
Keyword [en]
self-assembled monolayers, atomic-force microscopy, wires, conductance, dependence, scattering, metal
National Category
Industrial Biotechnology
Identifiers
URN: urn:nbn:se:kth:diva-15016DOI: 10.1016/j.cplett.2005.07.021ISI: 000231660800032Scopus ID: 2-s2.0-23944509693OAI: oai:DiVA.org:kth-15016DiVA: diva2:333057
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved
In thesis
1. First Principles Study of Molecular Electronic Devices
Open this publication in new window or tab >>First Principles Study of Molecular Electronic Devices
2006 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

Molecular electronics is an active research area for the future information technology. The fabrication of basic electronic elements with molecules as the core-operators has been made experimentally in the laboratory in recent years. However, the underlying electron or charge transport mechanisms for most devices are still under debate, Theoretical modelling based on the first-principles methods are expected to play an important role in this field.

A generalized quantum chemical approach based on Green's function scattering theory has been developed and applied to two- and three-terminal molecular devices. It allows to study both elastic and inelastic electron scattering at hybrid density functional theory levels. It can treat molecular devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. As one of the applications, we have studied the length dependence of electron transport in gold-oligophenylene-gold junctions. We have shown that the experimental results for molecular junctions of oligophenylene with di erent lengths can be well reproduced by hybrid density functional theory calculations. It is also found that the current-voltage characteristics of the junctions depend strongly on the metal-molecule bonding distances. With the help of the calculations, the possible gold-molecule bonding distances in the experimental devices are identi ed.

The central focus of this thesis is to study the three-terminal molecular devices, namely the eld e ect transistor (FET). An extension of our quantum chemical approach to FET devices has been made and successfully applied to different FET devices constructed with polymer, small and middle sized conjugated molecules. The experimentally observed conductance oscillation in polymer FET and three orders of magnitude enhancement of the current in electrochemical gated molecular FET have been verified by the calculations. The electron transport mechanisms of these devices are revealed.

Place, publisher, year, edition, pages
Stockholm: KTH, 2006. 46 p.
National Category
Industrial Biotechnology
Identifiers
urn:nbn:se:kth:diva-3882 (URN)91-7178-290-7 (ISBN)
Presentation
2006-03-24, Sal FD41, AlbaNova, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20101129Available from: 2006-03-15 Created: 2006-03-15 Last updated: 2011-11-23Bibliographically approved

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