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Theoretical study of organic materials based on Thieno[2,3-b]thiophene as layer of bulk heterojunction solar cells


 
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1. Title Title of document Theoretical study of organic materials based on Thieno[2,3-b]thiophene as layer of bulk heterojunction solar cells
 
2. Creator Author's name, affiliation, country S. Boussaidi; (a)Department of Physics and Chemistry, Polydisciplinary Faculty, Ibn Zohr University, P. O. Box 638, 45000, Ouarzazate (b)Department of Chemistry, Faculty of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia (C)Department of Chemistry, Faculty of Science, Alexandria University, P. O. Box 426, Ibrahimia, Alexandria 21321, Egypt (d)Laboratoire Chimie Matériaux, FSO, Université Mohammed Premier, Oujda 60000, Morocco; Morocco
 
2. Creator Author's name, affiliation, country A. Amkassou
 
2. Creator Author's name, affiliation, country H. Zgou
 
2. Creator Author's name, affiliation, country A. Eddiouan
 
2. Creator Author's name, affiliation, country Y. N. Mabkhot
 
2. Creator Author's name, affiliation, country A. Barakat
 
2. Creator Author's name, affiliation, country H. Chaib
 
2. Creator Author's name, affiliation, country T. Ben Hadda
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) Materials, Organic, thieno[2,3-b]thiophene, Photovoltaic properties, DFT, TD.
 
4. Description Abstract

In this study, we report a theoretical investigations on the structural, optoelectronic and photovoltaic properties of a series of conjugated organic molecules containing thieno[2,3-b]thiophene, with different substituents. The DFT calculations were performed by using the quantum chemical methods using B3LYP [1] level with 6-31G(d) [2] basis set for all atoms. All calculations were realized by Gaussian 09 [3] program supported by GaussView 5.0.8 interface. Moreover, the optoelectronic properties (HOMO, LUMO, Egap…) were determined from the fully optimized structures. The absorption properties (λmax, Etr, OS) of these molecules are obtained by TD-B3LYP/6-31G(d) method [4].

The studied oligomers can be subdivided in three categories; the first one constitutes by synthetized oligomers [5] but is characterized with the highest energy band values. Thanks to the effect of structural modifications in there chemical structures in the second and the third categories, the energy gap values have known a dramatic decrease. We conclude that these conjugated materials, especially of the third categories, are good candidates for bulk heterojunctions in organic solar cells applications. 
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 24-05-2017
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/8612
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v5i3.8612
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 5, No 3 (2017)
 
12. Language English=en en
 
13. Relation Supp. Files Untitled (6MB)
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c) 2017 Moroccan Journal of Chemistry