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

Mengtao Sun; Pär Kjellberg; Wichard Beenken; Tönu Pullerits

doi:10.1016/j.chemphys.2006.05.031

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

Mengtao Sun, Pär Kjellberg, Wichard Beenken, Tönu Pullerits

Kemisk fysik

Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

Sammanfattning

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.

Originalspråk	engelska
Sidor (från-till)	474-484
Tidskrift	Chemical Physics
Volym	327
Nummer	2-3
DOI	https://doi.org/10.1016/j.chemphys.2006.05.031
Status	Published - 2006

Bibliografisk information

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)

Ämnesklassifikation (UKÄ)

Atom- och molekylfysik och optik (Här ingår: Kemisk fysik, kvantoptik)

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10.1016/j.chemphys.2006.05.031

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title = "Comparison of the electronic structure of PPV and its derivative DIOXA-PPV",

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.",

keywords = "site representation, intramolecular charge and energy transfer, electron-hole coherence, real-space representation",

author = "Mengtao Sun and P{\"a}r Kjellberg and Wichard Beenken and T{\"o}nu Pullerits",

note = "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)",

year = "2006",

doi = "10.1016/j.chemphys.2006.05.031",

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T1 - Comparison of the electronic structure of PPV and its derivative DIOXA-PPV

AU - Sun, Mengtao

AU - Kjellberg, Pär

AU - Beenken, Wichard

AU - Pullerits, Tönu

N1 - 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)

PY - 2006

Y1 - 2006

N2 - 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.

AB - 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.

KW - site representation

KW - intramolecular charge and energy transfer

KW - electron-hole coherence

KW - real-space representation

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DO - 10.1016/j.chemphys.2006.05.031

M3 - Article

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VL - 327

SP - 474

EP - 484

JO - Chemical Physics

JF - Chemical Physics

IS - 2-3

ER -

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

Sammanfattning

Bibliografisk information

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