scholarly journals Coplanar Donor-π-Acceptor Dyes Featuring a Furylethynyl Spacer for Dye-Sensitized Solar Cells

Materials ◽  
2019 ◽  
Vol 12 (5) ◽  
pp. 839
Author(s):  
Luis Serrano ◽  
Kwang-Won Park ◽  
Sungwoo Ahn ◽  
Alan Wiles ◽  
Jongin Hong ◽  
...  
Keyword(s):  
Solar Cells ◽  
Dft Calculations ◽  
Density Functional ◽  
Organic Dyes ◽  
Photophysical Properties ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Effective Charge Transfer

Coplanar metal-free organic dyes featuring a furylethynyl spacer with different donor residues (MeO-, MeS-, and Me2N-) have been synthesized. Density functional theory (DFT) calculations predicted that the Me2N- residue would facilitate more effective charge transfer from donor to acceptor than the MeO- and MeS- residues. In agreement with DFT calculations, the dye-sensitized solar cells (DSSCs) fabricated with the Me2N- functionalized dye exhibited the best power conversion efficiency (η), 2.88%. Furthermore, the effect of the furan spacer on the photophysical properties and DSSC parameters are discussed in comparison to a previously reported thiophene counterpart.

scholarly journals Double Linker Triphenylamine Dyes for Dye-Sensitized Solar Cells

Energies ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 4637
Author(s):  
Peter J. Holliman ◽  
Moneer Mohsen ◽  
Arthur Connell ◽  
Christopher P. Kershaw ◽  
Diana Meza-Rojas ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Full Characterization ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Triphenylamine Dyes

Most organic dyes synthesized for dye-sensitized solar cells (DSC) use a single linker group to bind to the metal oxide photo-anode. Here we describe the synthesis and testing of two new triphenylamine dyes containing either two carboxylic acids 5-[2-(4-diphenylamino-phenyl)-vinyl]-isophthalic acid (10) or two cyanoacrylic acids (2Z, 2′Z)-3, 3′-(5-((E)-4-(diphenylamino) styryl)-1, 3-phenylene) bis (2-cyanoacrylic acid) (8) as linker groups. Full characterization data are reported for these dyes and their synthetic intermediates. DSC devices have been prepared from these new dyes either by passive or fast dyeing and the dyes have also been tested in co-sensitized DSC devices leading to a PCE (η = 5.4%) for the double cyanoacrylate linker dye (8) co-sensitized with D149. The dye:TiO2 surface interactions and dye excitations are interpreted using three modelling methods: density functional theory (at 0 K); molecular dynamics (at 298 K); time dependent density functional theory. The modelling results show the preferred orientation of both dyes on an anatase (1 0 1) TiO2 surface to be horizontal, and both the simulated and experimental absorption spectra of the dye molecules indicate a red shifted band for (8) compared to (10). This is in line with broader light harvesting and Jsc for (8) compared to (10).

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.

Rational modifications on ruthenium terpyridine sensitizers with large Jsc for dye-sensitized solar cells: combined DFT and relativistic TDDFT studies

RSC Advances ◽  
2015 ◽  
Vol 5 (121) ◽  
pp. 100169-100175 ◽  
Author(s):  
Wei Du ◽  
Hai-Bin Li ◽  
Dong-Mei Gu ◽  
Yong Wu ◽  
Guang-Yan Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Dft Calculations ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Relativistic Time ◽  
Sensitized Solar Cells

A series of ruthenium sensitizers DX2–DX5 derived from a phosphine-coordinated ruthenium sensitizer DX1 for dye sensitized solar cells (DSSCs) were designed and calculated based on density functional theory (DFT) and relativistic time-dependent DFT calculations.

scholarly journals Theoretical Investigation on Photophysical Properties of Triphenylamine and Coumarin Dyes

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4834
Author(s):  
Xinrui Li ◽  
Peng Song ◽  
Dongpeng Zhao ◽  
Yuanzuo Li
Keyword(s):  
Density Functional ◽  
Photophysical Properties ◽  
Dye Sensitized Solar Cells ◽  
Cooh Group ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Photoelectric Properties ◽  
Donor And Acceptor ◽  
Anchoring Group ◽  
Sensitized Solar Cells

Organic molecules with donor and acceptor configures are widely used in optoelectronic materials. Triphenylamine dyes (TPCTh and TPCRh) are investigated via density functional theory (DFT) and time-dependent DFT. Some microscopic parameters related to light absorption and photoelectric formation are calculated to interpret the experimental performance in dye-sensitized solar cells (DSSCS). Considering that coumarin derivatives (Dye 10 and Dye 11) have good donor and acceptor structures, they also have a COOH group used as an anchoring group to connect with semiconductors. Thus, the two dyes’ photophysical and photoelectric properties are analyzed to estimate the performance and application in DSSCs.

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