liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Theoretical studies of optical absorption in low-bandgap polymers
Linköping University, The Department of Physics, Chemistry and Biology.
2005 (English)Independent thesis Basic level (professional degree), 20 points / 30 hpStudent thesisAlternative title
Teoretiska studier av optisk absorption i polymerer med låga bandgap (Swedish)
Abstract [en]

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.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi , 2005. , 44 p.
Keyword [en]
ZINDO, Density functional theory, Hartree Fock method, Low bandgap polymers, Absorption spectra, Semi empirical methods, Plastic solar cells
National Category
Other Physics Topics
URN: urn:nbn:se:liu:diva-4349ISRN: LiTH-IFM-EX--05/1498--SEOAI: diva2:20604
Available from: 2005-12-13 Created: 2005-12-13

Open Access in DiVA

fulltext(791 kB)968 downloads
File information
File name FULLTEXT01.pdfFile size 791 kBChecksum MD5
Type fulltextMimetype application/pdf

By organisation
The Department of Physics, Chemistry and Biology
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar
Total: 968 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 375 hits
ReferencesLink to record
Permanent link

Direct link