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The Influence of the Vinyl Terminal Group on the Poly(Para-Phenylenevinylene) Charge Transfer Integrals
- Source :
- Journal of Nanoscience and Nanotechnology. 13:5186-5193
- Publication Year :
- 2013
- Publisher :
- American Scientific Publishers, 2013.
-
Abstract
- The charge transport properties of organic semiconductors are one of the foremost limiting factors in technological applications of these materials, which are becoming important competitors with respect to the inorganic semiconductors. In fact, conjugated organic molecules are used at present as active materials in different types of devices. For this reason, the theoretical study of the electron and hole mobility, carried out in order to give hints for the design of new molecules or for the optimization of their supramolecular organization, is a task of great interest. Here, we present the results of a quantum chemical study, in the framework of the Marcus and density functional theories, on the effects of terminal groups (when they directly interact with the pi-conjugated system of the organic semiconductors) on the charge carriers mobility of organic semiconductors. In particular, using a representative oligomer of poly(para-phenylenevinylene) as a model system, we have found that strong effects on the predicted values of the intramolecular transfer integrals as well as on their dependence on the supramolecular organizations occur, when the vinyl moiety (as ending group) is taken into account.
- Subjects :
- Charge Transfer Integrals
Density Functional Theory
Organic Semiconductors
PPV
Electron mobility
Materials science
Static Electricity
Biomedical Engineering
Supramolecular chemistry
Bioengineering
Photochemistry
Electron Transport
Molecule
Moiety
Computer Simulation
General Materials Science
technology, industry, and agriculture
Charge (physics)
General Chemistry
Condensed Matter Physics
Organic semiconductor
Models, Chemical
Chemical physics
Intramolecular force
Polyvinyls
Charge carrier
Subjects
Details
- ISSN :
- 15334899 and 15334880
- Volume :
- 13
- Database :
- OpenAIRE
- Journal :
- Journal of Nanoscience and Nanotechnology
- Accession number :
- edsair.doi.dedup.....e9f3f0dbeb5a35eaaa381502bdbffe3d