title: Theoretical design of thiazolothiazole-based organic dyes with different electron donors for dye-sensitized solar cells.
abstract: In this study, we have designed four novel organic donor-π-acceptor dyes (D1, D2, D3, D4), used for dye sensitized solar cells (DSSCs). The electron acceptor (anchoring) group was 2-cyanoacrylic for all dyes whereas the electron donor unit varied (coumarin, indoline, carbazole, triphenylamine) and the influence was investigated. These dyes, based on thiazolothiazole as π-spacer, were studied by density functional theory (DFT) and its extensible time dependant DFT (TDDFT) approaches to shed light on how the π-conjugation order influence the performance of the dyes in the DSSCs. The theoretical results have shown that the LUMO and HOMO energy levels of these dyes can be ensuring positive effect on the process of electron injection and dye regeneration. The trend of the calculated HOMO-LUMO gaps nicely compares with the spectral data. Key parameters in close connection with the short-circuit current density (Jsc), including light harvesting efficiency (LHE), injection driving force (ΔGinject.) and total reorganization energy (λtotal), were discussed. The calculated results of these dyes reveal that dye D2, with indoline as electron donor group, can be used as a potential sensitizer for TiO2 nanocrystalline solar cells due to its best electronic and optical properties and good photovoltaic parameters.
authors.affiliation: ECIM/LIMME, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdallah, Fez, Morocco.
authors.forename: Asmae
authors.initials: A
authors.lastname: Fitri
authors.affiliation: ECIM/LIMME, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdallah, Fez, Morocco. Electronic address: tbadil@yahoo.com.
authors.forename: Adil Touimi
authors.initials: AT
authors.lastname: Benjelloun
authors.affiliation: ECIM/LIMME, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdallah, Fez, Morocco.
authors.forename: Mohammed
authors.initials: M
authors.lastname: Benzakour
authors.affiliation: ECIM/LIMME, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdallah, Fez, Morocco.
authors.forename: Mohammed
authors.initials: M
authors.lastname: Mcharfi
authors.affiliation: URMM/UCTA, FST Errachidia, University Moulay Ismaïl, Errachidia, Morocco.
authors.forename: Mohammed
authors.initials: M
authors.lastname: Hamidi
authors.affiliation: ESTM, (LASMAR), University Moulay Ismaïl, Meknes, Morocco.
authors.forename: Mohammed
authors.initials: M
authors.lastname: Bouachrine
mesh_terms: D004396:Coloring Agents / Q000737:chemistry*; D003198:Computer Simulation; D055664:Electrochemical Techniques; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D055620:Optical Phenomena; D012993:Solar Energy; D013816:Thermodynamics; D013844:Thiazoles / Q000737:chemistry*
chemical_list: D004396:Coloring Agents; D013844:Thiazoles
keywords: Dye sensitized solar cells; Optoelectronic; PCM; Photovoltaic parameters; TDDFT; Thiazolothiazole