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Comparison of the electronic structure of PPV and its derivative DIOXA-PPV

Sun, Mengtao LU ; Kjellberg, Pär LU ; Beenken, Wichard LU and Pullerits, Tönu LU (2006) In Chemical Physics 327(2-3). p.474-484
Abstract
Electronic structure of two conjugated polymers, PPV and its derivative DIOXA-PPV, are studied by quantum-chemistry methods. Good agreement between the calculations and available experimental data validates the applied methods and enables us to draw conclusions about properties of excitons and polarons in these polymers. In particular, simultaneous use of different correlation plots in atomic site representation and transition densities in real space representation reveals electronic structure and spatial localization of the elementary excitations. The properties of the DIOXA-PPV are discussed in context of possible applications in molecular electronics devices. (c) 2006 Elsevier B.V. All rights reserved.
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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
site representation, intramolecular charge and energy transfer, electron-hole coherence, real-space representation
in
Chemical Physics
volume
327
issue
2-3
pages
474 - 484
publisher
Elsevier
external identifiers
  • wos:000240650900033
  • scopus:33748112776
ISSN
0301-0104
DOI
10.1016/j.chemphys.2006.05.031
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
6c3c9a1e-45d6-4a8f-b159-19b3021bd529 (old id 392797)
date added to LUP
2016-04-01 15:47:21
date last changed
2021-02-17 05:27:34
@article{6c3c9a1e-45d6-4a8f-b159-19b3021bd529,
  abstract     = {Electronic structure of two conjugated polymers, PPV and its derivative DIOXA-PPV, are studied by quantum-chemistry methods. Good agreement between the calculations and available experimental data validates the applied methods and enables us to draw conclusions about properties of excitons and polarons in these polymers. In particular, simultaneous use of different correlation plots in atomic site representation and transition densities in real space representation reveals electronic structure and spatial localization of the elementary excitations. The properties of the DIOXA-PPV are discussed in context of possible applications in molecular electronics devices. (c) 2006 Elsevier B.V. All rights reserved.},
  author       = {Sun, Mengtao and Kjellberg, Pär and Beenken, Wichard and Pullerits, Tönu},
  issn         = {0301-0104},
  language     = {eng},
  number       = {2-3},
  pages        = {474--484},
  publisher    = {Elsevier},
  series       = {Chemical Physics},
  title        = {Comparison of the electronic structure of PPV and its derivative DIOXA-PPV},
  url          = {http://dx.doi.org/10.1016/j.chemphys.2006.05.031},
  doi          = {10.1016/j.chemphys.2006.05.031},
  volume       = {327},
  year         = {2006},
}