Structure-efficiency relationship of newly synthesized 4-substituted donor–π–acceptor coumarins for dye-sensitized solar cells
| Autor: | Saurabh S. Soni, Nagaiyan Sekar, Dinesh S. Patil, Jayraj V. Vaghasiya, Manoj M. Jadhav |
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| Rok vydání: | 2018 |
| Předmět: |
Band gap
Solvatochromism 02 engineering and technology General Chemistry Time-dependent density functional theory 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry 01 natural sciences Acceptor Catalysis 0104 chemical sciences chemistry.chemical_compound Dye-sensitized solar cell Aniline chemistry Excited state Materials Chemistry Density functional theory 0210 nano-technology |
| Zdroj: | New Journal of Chemistry. 42:5267-5275 |
| ISSN: | 1369-9261 1144-0546 |
| Popis: | Four (MC1–MC4) 4-substituted coumarin dyes having N,N-diethyl aniline as donor and rhodanine-3-acetic acid as acceptor have been synthesized for use in nano-crystalline TiO2-based dye-sensitized solar cells (DSSCs). The alteration at the 4-position of coumarin was carried out by substituting H atom by chlorine (–Cl), piperidine (–NC5H10), and cyano group (–CN) to study the effect of substitution on the efficiency of the DSSCs. All the dyes were characterised by 1H-NMR and 13C-NMR spectroscopy and CHN analysis. The absorption and emission spectra of these coumarin dyes were recorded in eight different solvents and show positive solvatochromism. The TiO2-based DSSCs were fabricated using the four dyes and their photovoltaic properties were estimated. A maximum efficiency of 4.60% was obtained for the MC4 device, which has an electron-withdrawing cyano group at the 4-position of coumarin, while 2.64% efficiency was obtained for the MC1 device, which has only hydrogen at the 4-position. The efficiencies of the MC2 and MC3 devices lie between those of MC1 and MC4, suggesting the significance of substitution at the 4-position. The introduction of a cyano group, which acts as an electron trap, increases the electron-withdrawing capacity of the dye; thus, more electron density is withdrawn from the donor, resulting in enhanced efficiency. These dyes were studied by using density functional theory (DFT) and time dependent density functional theory (TD-DFT) to obtain the vertical excitation, HOMO–LUMO energy levels, band gap and electron distribution in the ground and excited state. The calculated values showed good correlation with the experimental values. Our results suggest that substitution at the 4-position is essential for enhancing the efficiency of coumarin-based DSSCs. |
| Databáze: | OpenAIRE |
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