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Theoretical Modelling of New Low Band-Gap Polymers for Applications in Molecular Electronics

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Abstract:

A low band-gap polymers (gap energy lower than 2 eV) based on carbon-bridged dithienyl monomers has been investigated by electronic structure methodologies to design new devices for molecular electronics. Theoretical absorption spectra from monomer up to tetramer were obtained. Comparison with data for oligomers of NP (dithiophene derivatives) indicate that the novel polymers would have a small band gap and would fulfill the conditions for n-dopability and this could be useful for design molecular electronic devices.

Keywords: DFT; LOW BAND GAP POLYMER; MOLECULAR ELECTRONICS

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/asl.2011.1870

Publication date: November 1, 2011

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  • ADVANCED SCIENCE LETTERS is an international peer-reviewed journal with a very wide-ranging coverage, consolidates research activities in all areas of (1) Physical Sciences, (2) Biological Sciences, (3) Mathematical Sciences, (4) Engineering, (5) Computer and Information Sciences, and (6) Geosciences to publish original short communications, full research papers and timely brief (mini) reviews with authors photo and biography encompassing the basic and applied research and current developments in educational aspects of these scientific areas.
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