Theoretical study of electronic properties of organic photovoltaic materials
2008 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 30(2009), 7 vom: 30. Mai, Seite 1027-37 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2009
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Alkynes Coloring Agents Ethers Fullerenes phenyleneethynylene |
| Résumé: | 2008 Wiley Periodicals, Inc. It has been proved that fullerene derivatives, in which an oligophenylenevinylene (OPV) group is attached to C(60), present an interesting photophysical phenomenon and can be incorporated into photovoltaic cells. In these systems, the OPV acts as electron donor upon excitation, and then fullerene absorbs photoexcited electrons. These new organic semiconductor materials offer the prospect of lower manufacturing costs and they present several advantages: easy fabrication, large area, flexible and light weight devices when compared with inorganic counter parts. In the present theoretical study, oligomeric chains of p-phenylenevinylene (n-PPV, n = 3-8 units) and C(60)-OPV hybrids have been studied by density functional theory (DFT). Electronic properties such as electronic absorption and emission spectra were calculated in order to determinate how the increment of spectroscopic units affects their electronic behavior. These properties were carried out with time dependent-density functional theory (TD-DFT) and ZINDO semiempirical method. The theoretical calculations of the structural properties of n-PPV and fullerene-OPV hybrids were obtained using PBE1PBE/6-31G and ONIOM two-layered version, respectively. All calculations were done with Gaussian 03W program package |
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| Description: | Date Completed 24.06.2009 Date Revised 02.04.2009 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21126 |