Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study
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...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2017-12-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | https://periodicos.ufms.br/index.php/orbital/article/view/16410 |
| _version_ | 1797946816360087552 |
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| author | Souad El Mzioui Si Mohamed Bouzzine Mohammed Bouachrine Mohamed Naciri Bennani Mohamed Hamidi |
| author_facet | Souad El Mzioui Si Mohamed Bouzzine Mohammed Bouachrine Mohamed Naciri Bennani Mohamed Hamidi |
| author_sort | Souad El Mzioui |
| collection | DOAJ |
| description |
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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| first_indexed | 2024-04-10T21:17:02Z |
| format | Article |
| id | doaj.art-030a7e3537f64181b3d0cf197bb9e2f1 |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-04-10T21:17:02Z |
| publishDate | 2017-12-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-030a7e3537f64181b3d0cf197bb9e2f12023-01-20T10:57:29ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282017-12-0195Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical StudySouad El Mzioui0Si Mohamed Bouzzine1Mohammed Bouachrine2Mohamed Naciri Bennani3Mohamed Hamidi4Faculty of Science Thechnologie of Errachidia, BP 509, Morocco Centre Régional des Métiers d’Education et de formation, B.P 8, Draâ Tafilalet, Errachidia, Maroc.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.Ecole Supérieure de Technologie, Université Moulay Ismail MeknèsEquipe du Matériaux et Catalyse Appliqués, Département de Chimie, Faculté des Sciences, Université Moulay IsmailEquipe d’Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaîl 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 https://periodicos.ufms.br/index.php/orbital/article/view/16410R-D-π-A structureeffect of alkyl chain lengthelectronics properties |
| spellingShingle | Souad El Mzioui Si Mohamed Bouzzine Mohammed Bouachrine Mohamed Naciri Bennani Mohamed Hamidi Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study Orbital: The Electronic Journal of Chemistry R-D-π-A structure effect of alkyl chain length electronics properties |
| title | Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study |
| title_full | Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study |
| title_fullStr | Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study |
| title_full_unstemmed | Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study |
| title_short | Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study |
| title_sort | effect of the alkyl chain length incorporated into donor part on the optoelectronic properties of the carbazole based dyes theoretical study |
| topic | R-D-π-A structure effect of alkyl chain length electronics properties |
| url | https://periodicos.ufms.br/index.php/orbital/article/view/16410 |
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