Journal of Physical Studies 16(1/2), Article 1702 [8 pages] (2012) DOI: https://doi.org/10.30970/jps.16.1702 THE OPTO-ELECTRONIC PROPERTIES AND MOLECULAR DESIGN OF NEW MATERIALS BASED ON PYRROLE. DFT STUDY H. Toufik1, S. M. Bouzzine2,3, O. Ninis1,4, M. Aberkane4, F. Lamchouri1, M. Hamidi2, M. Bouachrine1* 1UMIM, Faculté Polydisciplinaire de TAZA, BP. 1223, Place de la gare, Taza, Maroc 2UCTA, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, Errachidia, Maroc; 3 Trainings Center for Teachers, (CFI) BP 8, Errachidia, 4 LIMAO, Faculté Polydisciplinaire de Taza, BP. 1223, Place de la gare, Taza, Maroc *Corresponding author, e-mail: bouachrine@gmail.com

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

PACS number(s): 71.20.Rv, 71.15.-m, 71.15.Mb

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