Bibliographic Details
| Title: |
Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study |
| Authors: |
Souad El Mzioui, Mohamed Bouzzine, Mohammed Bouachrine, Mohamed Naciri Bennani, Mohamed Hamidi |
| Source: |
Orbital: The Electronic Journal of Chemistry, Vol 9, Iss 5, Pp 329-336 (2017) |
| Publisher Information: |
Universidade Federal de Mato Grosso do Sul, 2017. |
| Publication Year: |
2017 |
| Collection: |
LCC:Science
LCC:Chemistry |
| Subject Terms: |
r-d-π-a structure, effect of alkyl chain length, electronics properties, Science, Chemistry, QD1-999 |
| More Details: |
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 |
| Document Type: |
article |
| File Description: |
electronic resource |
| Language: |
English |
| ISSN: |
1984-6428 |
| Relation: |
http://orbital.ufms.br/index.php/Chemistry/article/view/1003; https://doaj.org/toc/1984-6428 |
| DOI: |
10.17807/orbital.v9i5.1003 |
| Access URL: |
https://doaj.org/article/c39643bd7957453b835fe872972535c4 |
| Accession Number: |
edsdoj.39643bd7957453b835fe872972535c4 |
| Database: |
Directory of Open Access Journals |
