Toufik, H. and Bouzzine, S.M. and Ninis, O. and Aberkane, M. and Lamchouri, F. and Hamidi, M. and Bouachrine, M. (2012) The opto-electronic properties and molecular design of new materials based on pyrrole. DFT study. Journal of Physical Studies, 16 (1-2). 1702.1-1702.8.

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A study on the geometries and electronic properties of new conjugated compounds based on pyrrole in neutral and doped states was carried out. The theoretical ground-state geometry and electronic structure of the studied molecules were obtained by the DFT method at the B3LYP level with a 6-31G(d) basis set. The optoelectronic properties were determined by the ZINDO/s and TD//B3LYP/6-31G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The effects of the substituents and the doping process on the geometries and electronic properties of these materials are discussed. The results of this study demonstrate how the electronic properties can be tuned by the backbone ring or side group and suggest these compounds as good candidates for opto-electronic applications.

Item Type: Article
Subjects: Physics and Astronomy
Divisions: SCIENTIFIC PRODUCTION > Physics and Astronomy
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:49

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