Molecular engineering of ruthenium-diacetylide organometallic complexes towards efficient green dye for DSSC

Lyu, Siliu; Bertrand, Camille; Hamamura, Tomofumi; Ducasse, Laurent; Toupance, Thierry; Olivier, Céline

doi:10.1016/j.dyepig.2018.05.060

Cited by 14 publications

(4 citation statements)

References 35 publications

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“…Ruthenium complexes for DSSC[26][27][28][29][30][31][32][33].On the other hand, in this research also have been reported the theoretical studies towards the effect the spacer molecule in macrocycles. The linear molecule…”

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confidence: 58%

Ligands and Coordination Compounds Used as New Photosensitized Materials for the Construction of Solar Cells

Torres¹

2020

Stability and Applications of Coordination Compounds

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Ligand with conjugated π systems presents high planar and delocalized electronic density, which allows it to capture the radiations with an energy interval of wavelengths between 400 and 600 nm. The ligands can be linked to inorganic materials favoring the interchange in the system. Lewis acids improve the electronic distribution between donor and acceptor favoring the optical and electronic properties, yielding superior efficiencies. In this chapter, the evolution of the ligands such as Porphyrins, Metal-free organic dyes, and Ruthenium complexes used, and the construction of solar cells is described. In this context, three different small-molecule acceptors-donors are reported; o-PDT, m-PDT and p-PDT, based on phenyldiammine (PD) as spacer, and Thiazole (T) were designed and synthesized. There were estimated electronic, optical and photovoltaic parameters for these molecules. The interaction energies of functional groups for PD and T molecules, with DFT/B3LYP method, gas phase with 6-31g (d, 2p) basis sets, were represented and computed. The best photovoltaic parameters were described for p-PDT with PCE 26.18%, Jsc = 14.79 mAcm 2 and ΔE = 2.66 eV. The metal ion influences the electronic properties and decreases the ΔE GAP. The incorporation of the transition metals into hyperconjugated systems provides rigidity and effects of electronic back donation.

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confidence: 58%

Ligands and Coordination Compounds Used as New Photosensitized Materials for the Construction of Solar Cells

Torres¹

2020

Stability and Applications of Coordination Compounds

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“…The potential applications of biogenic solar power augmented by AI are as diverse as promising. From urban landscapes adorned with solar-integrated buildings that mimic the efficiency of leaves to remote regions powered by self-sustaining biogenic solar grids, the future holds a tapestry of possibilities [4].…”

Section: Introduction 1historymentioning

confidence: 99%

Review on green resources and AI for biogenic solar power

Bhattacharjee,

Roy

2024

Energ. Stor. Conv.

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The need for clean and renewable energy has grown dramatically during the past few years. As potential candidates for producing green energy in this region, photovoltaic and bio-solar energy technologies have arisen. This review presents a novel approach for designing and developing photovoltaics and bio-solar cells using eco-friendly materials and artificial intelligence (AI) techniques. An intriguing architecture is outlined for a bio-solar cell that fuses photovoltaic electronics with photosynthetic organisms. A recyclable thin-film solar cell serves as the basis of our photovoltaic system. To further maximize the effectiveness of the device, we use AI algorithms. According to statistical calculations, the proposed bio-solar cell can produce a sizable amount of electricity while being ecologically sound. This paper outlines significant advances in developing solar cells and photovoltaics using green nanomaterials and AI, which provide exciting potential for improving energy harvesting capacity. This review also presents an overview of the effects of the potential commercialization of our strategy, its social and environmental benefits, and its pitfalls.

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“…Subsequently, the I 3 ions formed by oxidation of Idiffuse a short distance through the electrolyte to the cathode and the regenerative cycle is completed by electron from cathode to reduce I 3 to I -. Finally, the Iion moves toward the photoanode and is oxidized back to a I 3 ion by transferring an electron back to the sensitizer, thus returning the sensitizers to its neutral state ready for the next cycle [10]. The efficiency of a DSSC is usually evaluated by the solar to electric power conversion efficiency (Eq.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigations of Dye-Sensitized Solar Cells

Chen,

Vishart,

Sauer

et al. 2023

J Nanotechnol Nanomaterials

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This presentation considers theoretical investigations of dye-sensitized solar cells (DSSC). Theoretical methods were applied to investigate the interactions between titanium dioxide nanoparticles and sensitizers. The ONIOM model was used to obtain the geometries of different conformers of dye molecules with TiO2 and their binding energies. TD-DFT calculations were carried out to obtain the absorption spectra and the relative orbital energy levels of sensitizers and TiO2. The electronic couplings between different sensitizers and TiO2 were calculated using the fragment charge difference method. The redox potentials of the sensitizers are calculated to complete the full working cycle of a DSSC. We observed that the -COOH group is not the only possible binding site, and the sensitizers are more likely to be adsorbed horizontally on the TiO2 surface instead of being perpendicular to the surface having the -COOH group as a linker. The TiO2 nanoparticle was found to have minor influence on the absorptions of the sensitizers with the spectra shift smaller than 0.2 eV. TiO2 has more influence on the absorptions of softer and larger molecules because the interactions between sensitizers and TiO2 twist the conjugated chromophore structures. Compared to the neutral form, the deprotonated anion conformers of the sensitizers have larger binding energy and lower LUMO level against conduction band of TiO2. The gap between the LUMO of sensitizers and conduction band edge of TiO2 might indicate the coupling strength between the sensitizers and TiO2. Several binding groups have shown promising properties for interacting with the TiO2 nanoparticle and generally deprotonated anion forms of the dyes were strongly bonded to the TiO2 nanoparticle. The model and associated calculated results provide close agreement with experimental data and give crucial atomistic information of the relevant processes in dye-sensitized solar cells.

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Molecular engineering of ruthenium-diacetylide organometallic complexes towards efficient green dye for DSSC

Cited by 14 publications

References 35 publications

Ligands and Coordination Compounds Used as New Photosensitized Materials for the Construction of Solar Cells

Ligands and Coordination Compounds Used as New Photosensitized Materials for the Construction of Solar Cells

Review on green resources and AI for biogenic solar power

Theoretical Investigations of Dye-Sensitized Solar Cells

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