scholarly journals A Combined Experimental and Computational Study of Chrysanthemin as a Pigment for Dye-Sensitized Solar Cells

Molecules ◽  
2021 ◽  
Vol 26 (1) ◽  
pp. 225
Author(s):  
Atoumane Ndiaye ◽  
Alle Dioum ◽  
Corneliu I. Oprea ◽  
Anca Dumbrava ◽  
Jeanina Lungu ◽  
...  
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Computational Study ◽  
Dye Sensitized Solar Cells ◽  
Basis Set ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Ph Values ◽  
Vis Spectroscopy ◽  
Sensitized Solar Cells

The theoretical study of chrysanthemin (cyanidin 3-glucoside) as a pigment for TiO2-based dye-sensitized solar cells (DSSCs) was performed with the GAUSSSIAN 09 simulation. The electronic spectra of neutral and anionic chrysanthemin molecules were calculated by density functional theory with B3LYP functional and DGDZVP basis set. A better energy level alignment was found for partially deprotonated molecules of chrysanthemin, with the excited photoelectron having enough energy in order to be transferred to the conduction band of TiO2 semiconductor in DSSCs. In addition, we used the raw aqueous extracts of roselle (Hibiscus sabdariffa) calyces as the source of chrysanthemin and the extracts with various pH values were tested in DSSCs. The extracts and photosensitized semiconductor layers were characterized by UV-Vis spectroscopy, and DSSCs based on raw extracts were characterized by current density-voltage measurements.

scholarly journals Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells

Molecules ◽  
2019 ◽  
Vol 24 (21) ◽  
pp. 3897 ◽  
Author(s):  
Tomás Delgado-Montiel ◽  
Rody Soto-Rojo ◽  
Jesús Baldenebro-López ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Charge Transfer ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Basis Set ◽  
Azomethine Group ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells. Three molecules were taken from the literature, and seven are proposals inspired in the above, including the azomethine group in the π-bridge expecting a better charge transfer. These molecular structures are composed of triphenylamine (donor part); different combinations of azomethine, thiophene, and benzene derivatives (π-bridge); and cyanoacrylic acid (acceptor part). This study focused on the effect that the azomethine group caused on the π-bridge. Ground-state geometry optimization, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and their energy levels were obtained and analyzed. Absorption wavelengths, oscillator strengths, and electron transitions were obtained via time-dependent density functional theory using the M06-2X density functional and the 6-31G(d) basis set. The free energy of electron injection (ΔGinj) was calculated and analyzed. As an important part of this study, chemical reactivity parameters are discussed, such as chemical hardness, electrodonating power, electroaccepting power, and electrophilicity index. In conclusion, the inclusion of azomethine in the π-bridge improved the charge transfer and the electronic properties of triphenylamine-based dyes.

scholarly journals Computational study of modification of cyanidin as high efficient organic sensitizer for dye sensitized solar cells

2016 ◽  
Vol 15 ◽  
Author(s):  
Kalpana Galappaththi ◽  
Piyasiri Ekanayake ◽  
Mohammad Iskandar Petra
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Software Package ◽  
Density Functional ◽  
Computational Study ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Organic Sensitizer

We report results of computational study of a newly designed cyanidin based molecular structure, P02, as efficient sensitizers for dye sensitized solar cells (DSSCs). To design this P02, widely used promising natural dye sensitizer cyanidin [1] is combined with α-cyanocinnamic acid and the resultant structure is computationally simulated by using SPARTAN’10 software package [2].The moleculer geometries, electronic structures, absorption spectra and deprotonation enengies of newely designed organic sensitizer are investigated through density functional theory(DFT) and time-dependent density functional theory(TDDFT) approach using GAUSSIAN’09W software package [3]. Furthermore DFT and TDDFT computational calculations are performed on cyanadin too, as reference. The solvation effect in ethanol are included in all calculations.The computational studies on the new dye have shown broadening of the absorption spectra in visible region with significant shifting towards a longer wavelength  compared to the cyanidin. Our computational study results indicated that the new dye P02 should exhibit better performance as a sensitizer due to its improved optical properties.

scholarly journals Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Orbital Energies ◽  
Sensitized Solar Cells

Geometries, electronic properties, and absorption spectra of the dyes which are a combination of thiophene based dye (THPD) and IR dyes (covering IR region; TIRBD1-TIRBD3) were performed using density functional theory (DFT) and time dependent density functional theory (TD-DFT), respectively. Different electron donating groups, electron withdrawing groups, and IR dyes have been substituted on THPD to enhance the efficiency. The bond lengths of new designed dyes are almost the same. The lowest unoccupied molecular orbital energies of designed dyes are above the conduction band of TiO2 and the highest occupied molecular orbital energies are below the redox couple revealing that TIRBD1-TIRBD3 would be better sensitizers for dye-sensitized solar cells. The broad spectra and low energy gap also showed that designed materials would be efficient sensitizers.

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