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An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai.
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, no 21, 214711- p.Article in journal (Refereed) Published
Abstract [en]

An effective elongation method has been developed to study electronic structures and electron transport properties of nanoelectronic and bioelectronic devices at a hybrid density functional theory level. It enables to treat finite nanostructures consisting of as many as 28 000 electrons and has been successfully applied to sub-120-nm-long conjugated polymers, sub-60-nm-long single-walled carbon nanotubes, and 30 base-pair DNA molecules. The calculated current-voltage characteristics of different systems are found to be in good agreement with the experiments. Some unexpected behaviors of these nanosized devices have been discovered.

Place, publisher, year, edition, pages
2006. Vol. 124, no 21, 214711- p.
Keyword [en]
Carbon nanotubes; Computer simulation; Current voltage characteristics; DNA; Electron transport properties; Electronic structure; Organic polymers; Probability density function; Density functional theory; Finite nanostructures; Nanosized devices; Nanostructured materials
National Category
Biochemistry and Molecular Biology
Identifiers
URN: urn:nbn:se:kth:diva-6983DOI: 10.1063/1.2207137ISI: 000238758700044Scopus ID: 2-s2.0-34547853644OAI: oai:DiVA.org:kth-6983DiVA: diva2:11850
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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Luo, Yi

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