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 Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study

2017 ◽  
Vol 2017 ◽  
pp. 1-6 ◽  
Author(s):  
Kalpana Galappaththi ◽  
Andery Lim ◽  
Piyasiri Ekanayake ◽  
Mohammad Iskandar Petra
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Software Package ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Acid Group ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Organic Sensitizer

Cyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achieve better performance in DSSC. The modified molecule consists of cyanidin and the benzothiadiazolylbenzoic acid group, where the benzothiadiazolylbenzoic acid group is attached to the cyanidin molecule by replacing one hydroxyl group. The resulting structure was then computationally simulated by using the Spartan’10 software package. The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian’09W software package. Furthermore, TDDFT computational calculations were performed on cyanadin and benzothiadiazolylbenzoic acid separately, as reference. The computational studies on the new sensitizer have shown a reduced HOMO-LUMO gap; bathochromic and hyperchromic shifts of absorption spectra range up to near-infrared region revealing its enhanced ability to sensitize DSSCs.

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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