Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Excited state properties of novel p- and n-type organic semiconductors withl an anthracene unit

Sun, Mengtao LU (2006) In Chemical Physics 320(2-3). p.155-163
Abstract
Photoinduced dynamics of novel p- and n-type organic semiconductors with an anthracene unit are theoretically investigated with quantum chemistry methods. The calculated vertical absorption and fluorescence frequencies of them are consistent with the experimental data. The changing tendencies of the dihedral angles between anthracene unit and trifluoromethylphenyl (or thiophene) in the photoinduced dynamics processes (vertical absorption and vertical fluorescence) are examined from the geometries of optimized ground and excited states. To study the influence of the individual units of the derivatives to the excited state properties of the derivatives, the energies and densities of frontier orbital HOMOs and LUMOs of the individual unit and... (More)
Photoinduced dynamics of novel p- and n-type organic semiconductors with an anthracene unit are theoretically investigated with quantum chemistry methods. The calculated vertical absorption and fluorescence frequencies of them are consistent with the experimental data. The changing tendencies of the dihedral angles between anthracene unit and trifluoromethylphenyl (or thiophene) in the photoinduced dynamics processes (vertical absorption and vertical fluorescence) are examined from the geometries of optimized ground and excited states. To study the influence of the individual units of the derivatives to the excited state properties of the derivatives, the energies and densities of frontier orbital HOMOs and LUMOs of the individual unit and the derivatives are studied in the processes of vertical absorption and fluorescence. The excited state properties of the two derivatives in the processes of vertical absorption and fluorescence are studied with 2D and 3D real space analysis methods, which are employed to study the electron-hole coherence and the excitation delocalization (with transition density matrix method), and charge and energy transfer (with transition and charge difference density method). Overall, the computed results remain in good agreement with the relevant experimental data, and the theoretical results promote deeper understanding to the optical and electronic properties of the semiconductor in the process of photoinduced dynamics. (c) 2005 Elsevier B.V. All rights reserved. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
coherence, organic semiconductors, electron-hole, photoinduced dynamics, charge and energy transfer
in
Chemical Physics
volume
320
issue
2-3
pages
155 - 163
publisher
Elsevier
external identifiers
  • wos:000234622900011
  • scopus:29744452383
ISSN
0301-0104
DOI
10.1016/j.chemphys.2005.07.014
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
id
d97178f0-bb38-4dd0-98ef-dc1ff201b700 (old id 421392)
date added to LUP
2016-04-01 16:32:32
date last changed
2021-02-17 03:20:30
@article{d97178f0-bb38-4dd0-98ef-dc1ff201b700,
  abstract     = {Photoinduced dynamics of novel p- and n-type organic semiconductors with an anthracene unit are theoretically investigated with quantum chemistry methods. The calculated vertical absorption and fluorescence frequencies of them are consistent with the experimental data. The changing tendencies of the dihedral angles between anthracene unit and trifluoromethylphenyl (or thiophene) in the photoinduced dynamics processes (vertical absorption and vertical fluorescence) are examined from the geometries of optimized ground and excited states. To study the influence of the individual units of the derivatives to the excited state properties of the derivatives, the energies and densities of frontier orbital HOMOs and LUMOs of the individual unit and the derivatives are studied in the processes of vertical absorption and fluorescence. The excited state properties of the two derivatives in the processes of vertical absorption and fluorescence are studied with 2D and 3D real space analysis methods, which are employed to study the electron-hole coherence and the excitation delocalization (with transition density matrix method), and charge and energy transfer (with transition and charge difference density method). Overall, the computed results remain in good agreement with the relevant experimental data, and the theoretical results promote deeper understanding to the optical and electronic properties of the semiconductor in the process of photoinduced dynamics. (c) 2005 Elsevier B.V. All rights reserved.},
  author       = {Sun, Mengtao},
  issn         = {0301-0104},
  language     = {eng},
  number       = {2-3},
  pages        = {155--163},
  publisher    = {Elsevier},
  series       = {Chemical Physics},
  title        = {Excited state properties of novel p- and n-type organic semiconductors withl an anthracene unit},
  url          = {http://dx.doi.org/10.1016/j.chemphys.2005.07.014},
  doi          = {10.1016/j.chemphys.2005.07.014},
  volume       = {320},
  year         = {2006},
}