Orbital - Vol. 9 No. 5 - October - December 2017
FULL PAPERS

Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study

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  • Souad El Mzioui,
  • Si Mohamed Bouzzine,
  • Mohammed Bouachrine,
  • Mohamed Naciri Bennani,
  • Mohamed Hamidi
Souad El Mzioui
Faculty of Science Thechnologie of Errachidia, BP 509, Morocco Centre Régional des Métiers d’Education et de formation, B.P 8, Draâ Tafilalet, Errachidia, Maroc.
Si Mohamed Bouzzine
Faculty of Science Thechnologie of Errachidia, BP 509, Morocco Centre Régional des Métiers d’Education et de formation, B.P 8, Draâ Tafilalet, Errachidia, Maroc.
Mohammed Bouachrine
Ecole Supérieure de Technologie, Université Moulay Ismail Meknès
Mohamed Naciri Bennani
Equipe du Matériaux et Catalyse Appliqués, Département de Chimie, Faculté des Sciences, Université Moulay Ismail
Mohamed Hamidi
Equipe d’Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaîl
Published December 29, 2017
Keywords
  • R-D-π-A structure,
  • effect of alkyl chain length,
  • electronics properties
How to Cite
(1)
El Mzioui, S.; Bouzzine, S. M.; Bouachrine, M.; Bennani, M. N.; Hamidi, M. Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study. Orbital: Electron. J. Chem. 2017, 9, 329-336.

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Abstract

In this paper, we report a theoretical study using density functional theory (DFT) and time-dependent (TD-DFT) for R-D-π-A systems with various alkyl chains (R). Results show that the LUMO of the dye lies above the semiconductor conduction band, promoting the injection of electrons; the lower HOMO level promotes dye regeneration. The incorporation of methyl chain (CH3) has a significant reduction in the gap energy, improved red-shift absorption spectrum and increase the molar extinction coefficient at the maximum absorption wavelength compared to D. While, the increase in alkyl chain length from C2H5 to C6H13 present a relatively reduce of gap energies, low effect on the wavelength (438 nm) and converged excitation energies.

DOI: http://dx.doi.org/10.17807/orbital.v9i5.1003

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