An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures
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
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.
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
Biochemistry and Molecular Biology
IdentifiersURN: urn:nbn:se:kth:diva-6983DOI: 10.1063/1.2207137ISI: 000238758700044ScopusID: 2-s2.0-34547853644OAI: oai:DiVA.org:kth-6983DiVA: diva2:11850
QC 201007302007-04-172007-04-172012-03-21Bibliographically approved