Electronic structure calculations for Hole-Transporting Triphenylamine Derivatives in Polymer Light-Emitting Diodes
- Hole-transporting polymers based on polyethene-triphenylamine derivatives are investigated with respect to their UV/Vis spectra. Two substituents, N-phenyl-1-naphthylamine and carbazole, are examined as their respective polymer light-emitting diodes (PLEDs) show very different luminous efficiencies. In order to identify the origin of these phenomena electronic structure calculations based on TD-DFT were performed using monomer models of the hole-transporting polymers. In experiment these hole-transporting polymers show very specific differences in their absorption and emission (fluorescence and phosphorescence) spectra. The analysis of the simulated absorption and emission spectra, the MOs as well as the ground and excited state geometries give explanations for the different optical performances of the corresponding PLEDs.
| Author details: | Dominik Kröner, Hartmut Krüger, Manuel W. Thesen |
|---|---|
| DOI: | https://doi.org/10.1002/mats.201100016 |
| ISSN: | 1022-1344 |
| Title of parent work (English): | Macromolecular theory and simulations |
| Publisher: | Wiley-Blackwell |
| Place of publishing: | Malden |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2011 |
| Publication year: | 2011 |
| Release date: | 2017/03/26 |
| Tag: | charge transport; luminescence; organic light-emitting diodes; polystyrenes; quantum chemistry |
| Volume: | 20 |
| Issue: | 9 |
| Number of pages: | 16 |
| First page: | 790 |
| Last Page: | 805 |
| Funding institution: | BMBF; CARO |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
