Rational design of Co-based redox mediators for dye-sensitized solar cells by density functional theory

We theoretically describe the effects of chemically modifying polypyridine ligands and design efficient Co-based redox mediators for dye-sensitized solar cells.

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Effect of Cations on the Interactions of Ru Dye and Iodides in Dye-Sensitized Solar Cells: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp109114b ◽

2011 ◽

Vol 115 (5) ◽

pp. 2544-2552 ◽

Cited By ~ 31

Author(s):

Hitoshi Kusama ◽

Hideki Sugihara ◽

Kazuhiro Sayama

Keyword(s):

Density Functional Theory ◽

Solar Cells ◽

Density Functional ◽

Dye Sensitized Solar Cells ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dye Sensitized ◽

Sensitized Solar Cells

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Efficient Triphenyleamine –Based Organic Sensitizers For Dye Sensitized Solar Cells: Density Functional Theory Study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113309 ◽

2021 ◽

pp. 113309

Author(s):

Ihssène Ouared ◽

Mâammar Rekis

Keyword(s):

Density Functional Theory ◽

Solar Cells ◽

Density Functional ◽

Dye Sensitized Solar Cells ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dye Sensitized ◽

Sensitized Solar Cells ◽

Organic Sensitizers

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Natural dye extracted from karkadah and its application in dye-sensitized solar cells: experimental and density functional theory study

Applied Optics ◽

10.1364/ao.55.000838 ◽

2016 ◽

Vol 55 (4) ◽

pp. 838 ◽

Cited By ~ 5

Author(s):

S. M. Reda ◽

K. A. Soliman

Keyword(s):

Density Functional Theory ◽

Solar Cells ◽

Density Functional ◽

Dye Sensitized Solar Cells ◽

Natural Dye ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dye Sensitized ◽

Sensitized Solar Cells

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Density Functional Theory Studies of Ruthenium Dye (N3) Adsorbed on a TiO2 Brookite Cluster for Application in Dye Sensitized Solar Cells

Advances in Quantum Systems in Chemistry, Physics, and Biology - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-3-030-34941-7_8 ◽

2020 ◽

pp. 143-155 ◽

Cited By ~ 1

Author(s):

I. F. Elegbeleye ◽

N. E. Maluta ◽

R. R. Maphanga

Keyword(s):

Density Functional Theory ◽

Solar Cells ◽

Density Functional ◽

Dye Sensitized Solar Cells ◽

Functional Theory ◽

Dye Sensitized ◽

Ruthenium Dye ◽

Sensitized Solar Cells

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

Journal of Quantum Chemistry ◽

10.1155/2014/796790 ◽

2014 ◽

Vol 2014 ◽

pp. 1-6 ◽

Cited By ~ 2

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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