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Chemistry of ternary monocarboxyterpyridine-bipyridine-trimercaptotriazine ruthenium complexes and application in dye sensitized solar cells
摘要： The synthesis of the [RuII(Hmctpy)(H2O)(Cl2)], [RuII(Hmctpy)(dmbpy)Cl]Cl and [RuII(Hmctpy)(dmbpy)(H3tmt)](PF6)2 complexes (mctpy = monocarboxyterpyridine, dmbpy = dimethylbipyridine, tmt = trimercaptotriazine) was carried out based on a vectorial design for energy transfer in dye sensitized solar cells (DSSC). The [RuII(mctpy)(dmbpy)(Hxtmt)]n complexes were fully characterized and the electrochemical and absorption/emission properties corroborated their potentially as TiO2 photosensitizing agents. However, the observed current density and open circuit voltage were rather small, imparting a low efficiency for the assembled DSSCs. The results indicated a unexpected contribution of the charge recombination effects at the electrode surface. Such effects increased with the number of deprotonated groups in the tmt ligand as they interact with the nanocrystalline TiO2 surface, capturing electrons from the conduction band.
关键词： Ruthenium dyes,Carboxypolyimine dyes,Photoelectrochemistry,Charge recombination,Trimercaptotriazine dyes
更新于2025-09-23 15:21:01
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Quantum chemical investigation of modified coumarin-based organic efficient sensitizers for optoelectronic applications
摘要： One of the most major features in the improvement of dye-sensitized solar cells (DSSCs) is the survey and plan of high-efficiency and low-cost dyes. In this paper, a new series of metal-free coumarin-based (NKX-2311) dye molecules, namely (D1–D4) are investigated for use in DSSC applications. The dye molecules contain three parts, electron-donor (D) connected by the π-conjugated linker as a spacer and electron-acceptor (A)/anchoring group. Molecular structure, electronic absorption spectra and photovoltaic (PV) parameters of the D1–D4 dyes have been performed by using density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches are employed. The effects of chemical modification on the spectra and PV properties of the coumarin-modified organic dyes have been revealed. The performance of three functionals (B3LYP, CAM-B3LYP and ωB97XD) has been evaluated to get an experimental absorption wavelength of NKX-2311. From the functionals, B3LYP method was better matched with the absorption wavelength of NKX-2311. Therefore, D1–D4 dye molecules excited state calculations of the absorption spectra have been investigated by using B3LYP functional with 6-31G(d) basis set. The results show that D1, D3 dyes are smaller energy gap and absorption spectra are systematically red-shifts. The theoretical results have a display that the lowest occupied molecular orbitals (LUMOs) and highest occupied molecular orbitals (HOMOs) of the D1–D4 dyes can be confirming positive response on the electron injection and dye regeneration process. The NLO property of the D1–D4 dyes can be derived as polarizability and first-order hyperpolarizability. The calculated values of D1 and D3 dyes are the best applicants for NLO performance. The conclusion of this study will deliver a useful reference to the future proposal and beneficial to get DSSCs with superior power conversion efficiency (PCE).
关键词： TD-DFT,coumarin-based dyes,DSSCs,NLO properties,DFT,photovoltaic properties
更新于2025-09-23 15:21:01
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Sustainable Organic Dyes from Winemaking Lees for Photoelectrochemical Dye-Sensitized Solar Cells
摘要： During the last two decades, Dye Sensitized Solar Cells (DSSCs) have received a great deal of attention as a promising, low-cost alternative to conventional silicon photovoltaic devices. Natural dye molecules can be used as a sensitizer for their low cost, good light absorbance, easy preparation process, and biodegradability. In this study, dyes were obtained from wine lees, the last by-product of winemaking process, supplied by a venetian winery (Italy). Polyphenols, like tannins and anthocyanins, which were extracted from winemaking lees, were adsorbed on a nanostructured ordered mesoporous titanium dioxide, previously treated at different temperatures (400–600 °C). Both dyes and titania semiconductor samples were studied with different techniques. The tests were carried out on prototypes to evaluate the cell power and the photocurrent generated under simulated solar light irradiation. The obtained solar energy conversion efficiencies are comparable to those that were reported in literature by using organic dyes extracted from vegetables, fruits, and plants. It is significant that these dyes are largely available and cost effective, since recovered from a waste otherwise to be disposed of, opening up a perspective of feasibility for inexpensive and environmentally friendly dye solar cells to generate green electricity and transforming agri-food waste into a resource.
关键词： circular economy,organic dyes,titania nanoparticles,winemaking lees,DSSCs
更新于2025-09-23 15:21:01
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Suppressing Shallow Defect of Printable Mesoscopic Perovskite Solar Cells with a N719@TiO <sub/>2</sub> Inorganic-Organic Core-Shell Structured Additive
摘要： Shallow defects are one of the energy states that trap photoexcited electrons leading to charge recombination and limit the increase in the photocurrent of perovskite solar cells (PSCs). Due to the large perovskite thickness and uncontrollable crystallization processes, suppressing shallow defects, especially methylamine (MA) vacancies, has become a key challenge for fully printable PSCs. Herein, nano-TiO2 is unprecedentedly used to load the commercial dye N719, forming N719@TiO2 nanoparticles, which crucially improves the passivation effect of MA vacancies on the surface of perovskite and charge extraction, by the unbounded carboxyl group of N719 as a shell on the surface of TiO2. Meanwhile, the core TiO2 serves as a centre to bind the dyes, assisting the perovskite crystallization and enhancing the passivation effect. It is found that the charge extraction increases to 1.8007 (cid:1) 10 N719@TiO2 from 1.5507 (cid:1) 10 short-circuit current density (Jsc) is signi?cantly enhanced to 23.58 mA cm in the device containing N719@TiO2 over that of the control device (21.95 mA cm PSCs via organic passivator with carboxyl anchoring group loaded on n-type semiconductors (nano-TiO2).
关键词： passivation,printable solar cells,dyes,titanium dioxide,perovskite solar cells
更新于2025-09-23 15:21:01
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Preparation and Characterization of CeO2-C60 Nanocomposites and Their Application to Photocatalytic Degradation of Organic Dyes
摘要： Cerium oxide nanoparticles were prepared by the reaction of cerium nitrate hexahydrate and sodium hydroxide. Cetyltrimethyl ammonium bromide (C19H42NBr) was added as a templating agent. The yellow precipitate obtained by the reaction was calcined with fullerene (C60) for 2 h at 700 °C in an electric furnace to synthesize CeO2-C60 nanocomposites. The synthesized samples were characterized by X-ray diffraction, scanning electron microscopy. The photocatalytic activity of the CeO2-C60 nanocomposites for the degradation of organic dyes such as methylene blue, brilliant green, rhodamine B and methyl orange upon irradiation with 254 nm UV light was investigated using a UV-visible spectrophotometer.
关键词： Organic dyes,Photocatalytic activity,Degradation,CeO2-C60 nanocomposites,UV irradiation
更新于2025-09-23 15:21:01
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Effect of the alkyl chain length on the optoelectronic properties of organic dyes: theoretical approach
摘要： In recent years, investigating organic compounds for Dye Sensitized Solar Cells (DSSCs) applications has received particular attention for its interesting optoelectronics properties. In this article, we have conducted a theoretical study on a series of D–π–A molecules, which have carbazole as a donor (D) and cyanoacrylic acid as acceptor (A) linked by a conjugated bridge. Theoretical calculations were conducted using Density Functional Theory (DFT) and Time-Dependent-DFT to evaluate the substitution effect of linear chains and to elucidate the effects of alkyl chain length (R: H, CH3 to C6H13). We have studied the geometrical structures, the electronic and optical properties, the conduction band shift, as well as the charge transfer parameters: IP, EA, PEE, HEP, λ, LHE, Voc, ΔGinject and ΔGreg of the studied dyes. According to the results obtained, the substitution of hydrogen H (Dye 1) by the methyl group CH3 (Dye 2) has, on the one hand, a significant effect on the values of the energies HOMO and LUMO, and on the other hand, the absorption peak is redshifted and the contribution of the electronic transition (H → L) has been improved (664.17 nm and 70%, respectively). However, the substitution of CH3 (Dye 2) by the other alkyl groups CnH2n+1 (n = 2 to 6) (Dye 3 to Dye 7) has low effects. The best results are obtained by substitution with methyl CH3, and the increase in chain length, which will require additional computing time, has a low effect on the properties of the dyes studied.
关键词： DFT,Optoelectronic properties,Alkyl chain length,Dyes
更新于2025-09-23 15:21:01
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Computational design of new organic (Da????a??A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells
摘要： 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.
关键词： DFT,Dye-sensitized solar cells,Organic dyes,Photovoltaic organic
更新于2025-09-23 15:21:01
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POM-based dyes featured rigidified bithiophene ?? linkers: Potential high-efficient dyes for dye-sensitized solar cells
摘要： A series of POM-based dyes with triphenylamine electron donor group, cyanoacrylic acid electron acceptor group and different π linkers of thiophene derivatives are systematically investigated to analyze the influence of rigidified bithiophene with fastening atoms (C and N) on the performance of dye-sensitized solar cells (DSSCs) based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The interfacial electron transfer (IET) processes are evaluated, which is less investigated previously. We can see that the electron in dyes 2, 4 and 5 are almost completely injected after 100 fs, thus leading to the fast IET. Dye 2 not only has lower interaction energy for most stable dimer configuration than dye 1, but also has larger short-circuit photocurrent density JSC and open-circuit photovoltage VOC, resulting from the insertion of POM group. Compared with dye 3 containing 2,2'-bithiophene π linker, its two counterparts (dyes 4 and 5) with rigidified bithiophene π linkers tend to accelerate IET process as well as retard the electron recombination, thus improve the performance of DSSCs. In particular, dye 4 with rigidified bithiophene π linker fastening by C atom would obtain the larger JSC and VOC than that of dye 5 with N atom rigidified bithiophene π linker.
关键词： rigidified bithiophene,POM-based dyes,interfacial electron transfer,dye-sensitized solar cells,density functional theory
更新于2025-09-23 15:21:01
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Synthesis and Photovoltaic Properties of Boron ?2a??Ketoiminate Dyes Forming A Linear Donora????a??Acceptor Structure
摘要： Organoboron complexes are of interest as chromophores for dye sensitizers owing to their light-harvesting and carrier-transporting properties. In this study, compounds containing boron β-ketoiminate (BKI) as a chromophore were synthesized and used as dye sensitizers in dye-sensitized solar cells. The new dyes were orange or red crystals and showed maximum absorptions in the 410–450 nm wavelength region on titanium dioxide substrates. These electrodes exhibited maximum efficiencies of over 80% in incident photon-to-current conversion efficiency spectra, suggesting that the continuous process of light absorption–excitation–electron injection was effectively performed. Open-circuit photovoltages were relatively high owing to the large dipole moments of the BKI dyes with a linear molecular structure. Thus, a maximum power conversion efficiency of 5.3% was successfully observed. Comparison of BKI dyes with boron β-diketonate dyes revealed certain differences in solution stability, spectral properties, and photovoltaic characteristics.
关键词： chelates,boron,donor-acceptor systems,dyes/pigments,energy conversion
更新于2025-09-23 15:21:01
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Ag/AgCl/Ag2MoO4 composites for visible-light-driven photocatalysis
摘要： Ag2MoO4 shows low photocatalytic activity under visible light. It would be interesting to develop Ag2MoO4-based composite/heterojunction photocatalysts working efficiently under visible light. Herein, novel Ag/AgCl/Ag2MoO4 composites were obtained via photoreduction of AgCl/Ag2MoO4 composites prepared by sequential precipitation. The composition, morphologies, and optical properties of the samples were studied via various characterization techniques. Photocatalytic degradation of rhodamine B (RhB), methylene blue (MB), methyl orange (MO), norfloxacin (NOF), and tetracycline hydrochloride (TC) solutions was conducted under visible-light irradiation. An optimal Ag/AgCl/Ag2MoO4 catalyst showed much higher photocatalytic activity than Ag2MoO4, and it also showed reasonably fine recyclability. Through radical-capturing experiments, photogenerated holes (h+) were determined to be the main active species whereas hydroxyl radicals (?OH) were found to play a secondary role in photocatalysis. Possible photocatalytic mechanisms were proposed.
关键词： Ag2MoO4,AgCl,degradation,photocatalysis,dyes
更新于2025-09-23 15:21:01