Please use this identifier to cite or link to this item:
|Title:||Atomic study of molecular wires composed of thiophene oligomers||Authors:||Bai, P.
|Issue Date:||Jun-2007||Citation:||Bai, P., Li, E.P., Ong, E.A., Collier, P., Loh, K.P. (2007-06). Atomic study of molecular wires composed of thiophene oligomers. Physica Status Solidi (A) Applications and Materials Science 204 (6) : 1876-1881. ScholarBank@NUS Repository. https://doi.org/10.1002/pssa.200675302||Abstract:||In this paper, we study the electron conductance of thiophene oligomers based molecular wires through atomic structures using the first principles method based on density functional theory and nonequilibrium Green's function. The molecular wires are built by sandwiching various thiophene oligomers between two metal electrodes via terminal groups at atomic levels. The effects of alkyl substituents on the thiophene oligomers are modelled by varying inter-ring angles of the oligomers. Thiophene dimers, tetramers and hexamers are used to studied thiophene size effects. The projected orbitais, energy gaps, transmission functions and current-voltage characteristics of the molecular wires are calculated and analyzed. Results show that the molecular wires with the planar structures of thiophene oligomers have larger electron transmission functions, hence better electronic conductance than those with twist structures. The conductance of molecular wires decreases when the chain length of the thiophene oligomer increases. The results can provide guidance for design of thiophene molecular electronic wires and other devices. © 2007 WILEY-VCH Verlag GmbH & Co. KGaA.||Source Title:||Physica Status Solidi (A) Applications and Materials Science||URI:||http://scholarbank.nus.edu.sg/handle/10635/77404||ISSN:||18626300||DOI:||10.1002/pssa.200675302|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Sep 16, 2020
WEB OF SCIENCETM
checked on Sep 9, 2020
checked on Sep 20, 2020
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.