POM-based dyes featuring rigidified bithiophene π linkers: potential high-efficiency dyes for dye-sensitized solar cells

2020 ◽  
Vol 44 (21) ◽  
pp. 8996-9003
Author(s):  
Yu Gao ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Yan-Hong Xu
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
High Efficiency ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Acceptor Group ◽  
Td Dft ◽  
C And N ◽  
Sensitized Solar Cells

A series of POM-based dyes with a triphenylamine electron donor group, cyanoacrylic acid electron acceptor group and different π linkers of thiophene derivatives were systematically investigated to analyze the influence of a rigidified bithiophene with fastening atoms (C and N) on the performance of dye-sensitized solar cells (DSSCs) based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.

Theoretical screening of promising donor and π-linker groups for POM-based Zn–porphyrin dyes in dye-sensitized solar cells

2019 ◽  
Vol 21 (7) ◽  
pp. 3822-3831 ◽  
Author(s):  
Yu Gao ◽  
Wei Guan ◽  
Likai Yan ◽  
Yanhong Xu
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Dft Calculations ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Td Dft ◽  
Sensitized Solar Cells

A series of Zn–porphyrin dyes with different donor and π-linker groups based on the dye SM315 were systematically investigated to screen highly efficient candidates based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.

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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