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

摘要

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.