Electron Transfer of Squaraine-Derived Dyes Adsorbed on TiO2 Clusters in Dye-Sensitized Solar Cells: A Density Functional Theory Investigation

2015 ◽  
Vol 119 (9) ◽  
pp. 4431-4443 ◽  
Author(s):  
Hui-Hsu Gavin Tsai ◽  
Chun-Jui Tan ◽  
Wen-Hsin Tseng
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Solar Cells ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Pyrene based D–π–A architectures: synthesis, density functional theory, photophysics and electron transfer dynamics

2017 ◽  
Vol 19 (4) ◽  
pp. 3125-3135 ◽  
Author(s):  
Arunkumar Kathiravan ◽  
Venkatesan Srinivasan ◽  
Themmila Khamrang ◽  
Marappan Velusamy ◽  
Madhavan Jaccob ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Solar Cells ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Pyrene Derivatives ◽  
Immense Potential ◽  
Sensitized Solar Cells

Pyrene derivatives show immense potential as sensitizers for dye-sensitized solar cells (DSCs).

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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