Kacimi, R. and Abram, T. and Saidi, W. and Bejjit, L. and Bouachrine, M. (2019) New organic molecular based on Bis-Dipolar Diphenylamino-EndcappedOligo Aryl Fluorene Application for organic solar cells. In: UNSPECIFIED.

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Abstract

In this work, we report on the structural, optical and electronic properties of a series of D-A-D type bis-dipolar Diphenylamino-Endcappedoligoarylfluorenes, (OF(2)Ar-NPh(2)). These molecules are studied by means of quantum chemical calculations based on density functional theory (DFT) using B3LYP functional with 6-31G(d,p) for all atoms and all states (ground and excited). The study of the geometrical parameters, ground state (p, n) showed that the structures of these molecules are planar. As a result, the electronic properties HOMOs, LUMOs, energy gaps, were determined from the fully optimized structures. The absorption of these molecules were calculated using (TD-DFT)-B3LYP/631G (d,p) method. This fundamental information is a valuable data in designing and making promising materials for optoelectronic applications. © 2019 Elsevier Ltd. All rights reserved.

Item Type: Conference or Workshop Item (UNSPECIFIED)
Subjects: Materials Science
Divisions: SCIENTIFIC PRODUCTION > Materials Science
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:48
URI: http://eprints.umi.ac.ma/id/eprint/3627

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