Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells
| Autor: | Kamel Alimi, Aziz El Alamy, Mohamed Bourass, R. Kacimi, Nuha Wazzan, Mohammed Bouachrine, L. Bejjit, M. Chemek, Thierry Toupance |
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| Rok vydání: | 2020 |
| Předmět: |
chemistry.chemical_classification
Materials science 010405 organic chemistry Band gap Photovoltaic system General Chemistry Electron acceptor 010402 general chemistry Photochemistry Triphenylamine 01 natural sciences Photoinduced electron transfer 0104 chemical sciences Dye-sensitized solar cell chemistry.chemical_compound chemistry Absorption (electromagnetic radiation) HOMO/LUMO |
| Zdroj: | Research on Chemical Intermediates. 46:3247-3262 |
| ISSN: | 1568-5675 0922-6168 |
| DOI: | 10.1007/s11164-020-04150-7 |
| Popis: | A theoretical study on four organic dyes based on bis(4-hexyloxy)triphenylamine as donor and electron acceptor cyanoacrylic acid with a donor–π–acceptor structure (D–π–(D–A–)–A) using DFT/DFT (TD-DFT)/6-31G(d,p) having a difference of π spacer was designed. The theoretical study of the structural, electronic and optical properties of these dyes (D1, D4) suggests that these materials would be excellent sensitizers as a candidate for the production of dye solar cells, due to the efficient photoinduced electron transfer and strong absorption as well as the electronic properties (HOMO, LUMO, Egap) low band gap, The improved light-harvesting efficiency and free energy change of electron injection (ΔGinject), of new designed sensitizers revealed that these materials would be excellent sensitizers. This theoretical designing paves the way for experimentalists to synthesize more efficient sensitizers for solar cells. |
| Databáze: | OpenAIRE |
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