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Theoretical studies of optical absorption in low-bandgap polymers / Teoretiska studier av optisk absorption i polymerer med låga bandgap

<p>The absorption spectra of a recently designed low-bandgap conjugated polymer has been studied using the semi-empirical method ZINDO and TDDFT/B3LYP/6-31G. The vertical excitation energies have been calculated for monomer up to hexamer. Two main absorption peaks can be seen, the one largest in wavelength corresponding to a HOMO to LUMO transition, and one involving higher order excitations. TDDFT results are red-shifted compared to the ZINDO results. Comparison with experiment yields that short conjugation lengths are dominating. This is possibly due to steric interactions between polymer chains, breaking the conjugation length. Such effects are also studied.</p>

Identiferoai:union.ndltd.org:UPSALLA/oai:DiVA.org:liu-4349
Date January 2005
CreatorsKarlsson, Daniel
PublisherLinköping University, The Department of Physics, Chemistry and Biology, Institutionen för fysik, kemi och biologi
Source SetsDiVA Archive at Upsalla University
LanguageEnglish
Detected LanguageEnglish
TypeStudent thesis, text

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