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Excited state properties of neutral and charged ter-fluorene with and without a keto-defect

Beenken, W J D; Sun, M; Zhao, G and Pullerits, Tönu LU (2008) In Physica Status Solidi. B: Basic Research 245(5). p.849-853
Abstract
Stimulated by the recent experimental report of optical properties of charged oligofluorenes [S. Fratiloiu et al., J. Phys. Chem. B 210, 59845993 (2006)], we have used time-dependent density functional theory (TD-DFT) to study the electronic structure of neutral and charged ter-fluorene with and without keto-defect. We have characterized the excited states by site- and space-based representations of the density matrix. For the defectless neutral species we found typical excitons, while the first excited states of the corresponding charged species represent long-range oscillations of the electron or hole along the whole oligomer. For the neutral ketonized ter-fluorene we found trapping of the excited electron. Similarly, the unpaired... (More)
Stimulated by the recent experimental report of optical properties of charged oligofluorenes [S. Fratiloiu et al., J. Phys. Chem. B 210, 59845993 (2006)], we have used time-dependent density functional theory (TD-DFT) to study the electronic structure of neutral and charged ter-fluorene with and without keto-defect. We have characterized the excited states by site- and space-based representations of the density matrix. For the defectless neutral species we found typical excitons, while the first excited states of the corresponding charged species represent long-range oscillations of the electron or hole along the whole oligomer. For the neutral ketonized ter-fluorene we found trapping of the excited electron. Similarly, the unpaired electron of the anion ground' state is trapped. The excited state properties of the cation; however, are insensitive to the keto-defect. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
71.15.Mb, 71.20.Rv
in
Physica Status Solidi. B: Basic Research
volume
245
issue
5
pages
849 - 853
publisher
John Wiley & Sons
external identifiers
  • wos:000256242300015
  • scopus:55549121992
ISSN
0370-1972
DOI
10.1002/pssb.200743442
language
English
LU publication?
yes
id
54ff8445-e620-47b0-8262-496332f6e3f4 (old id 1201589)
date added to LUP
2008-09-15 11:27:00
date last changed
2017-04-16 03:49:51
@article{54ff8445-e620-47b0-8262-496332f6e3f4,
  abstract     = {Stimulated by the recent experimental report of optical properties of charged oligofluorenes [S. Fratiloiu et al., J. Phys. Chem. B 210, 59845993 (2006)], we have used time-dependent density functional theory (TD-DFT) to study the electronic structure of neutral and charged ter-fluorene with and without keto-defect. We have characterized the excited states by site- and space-based representations of the density matrix. For the defectless neutral species we found typical excitons, while the first excited states of the corresponding charged species represent long-range oscillations of the electron or hole along the whole oligomer. For the neutral ketonized ter-fluorene we found trapping of the excited electron. Similarly, the unpaired electron of the anion ground' state is trapped. The excited state properties of the cation; however, are insensitive to the keto-defect.},
  author       = {Beenken, W J D and Sun, M and Zhao, G and Pullerits, Tönu},
  issn         = {0370-1972},
  keyword      = {71.15.Mb,71.20.Rv},
  language     = {eng},
  number       = {5},
  pages        = {849--853},
  publisher    = {John Wiley & Sons},
  series       = {Physica Status Solidi. B: Basic Research},
  title        = {Excited state properties of neutral and charged ter-fluorene with and without a keto-defect},
  url          = {http://dx.doi.org/10.1002/pssb.200743442},
  volume       = {245},
  year         = {2008},
}