Kociper, Birgit and Niehaus, Thomas A. (2013) Spatial Extension of Excitons in Triphenylene-Based Polymers Given by Range-Separated Functionals. JOURNAL OF PHYSICAL CHEMISTRY C, 117 (49). pp. 26213-26221. ISSN 1932-7447,
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Motivated by an experiment in which the singlet triplet gap in triphenylene-based copolymers was effectively tuned, we used time-dependent density functional theory (TDDFT) to reproduce the main results. By means of conventional and long-range corrected exchange correlation functionals, the luminescence energies and the exciton localization were calculated for a triphenylene homopolymer and several different copolymers. The phosphorescence energy of the pure triphenylene chain is predicted accurately by means of the optimally tuned long-range corrected LC-PBE functional and slightly less accurate by the global hybrid B3LYP. However, the experimentally observed fixed phosphorescence energy could not be reproduced because the localization pattern is different from the expectations: instead of localizing on the triphenylene moiety-which is present in all types of polymers-the triplet state localizes on the different bridging units in the TDDFT calculations. This leads to different triplet emission energies for each type of polymer. Yet, there are clear indications that long-range corrected TDDFT has the potential to predict the triplet emission energies as well as the localization behavior more accurately than conventional local or semilocal functionals.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SINGLET-TRIPLET GAP; CONJUGATED POLYMER; DENSITY; STATES; OLIGOMERS; ENERGY; PHOSPHORESCENCE; PREDICTION; COMPLEXES; EMISSION; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Mar 2020 07:56 |
| Last Modified: | 23 Mar 2020 07:56 |
| URI: | https://pred.uni-regensburg.de/id/eprint/15528 |
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