Rational design of D-π-A organic dyes to prevent “trade off” effect in dye-sensitized solar cells

Heng, Panpan; Xu, Jianbin; Mao, Lemin; Wang, Li; Wu, Weitai; Zhang, Jinglai

doi:10.1016/j.saa.2019.117167

Cited by 8 publications

(4 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thiomethylether attachments have also been shown to improve dye regeneration by the electrolyte [53]. While hexylether-substituents do not alter the redox properties differently than -OMe, they are frequently used to improve solubility and prevent dyes from aggregating on the titania surface [54,55]. However, in this study we were keen to see if that would be relevant with this rigid bipodal structure.…”

Section: Dye Design and Synthesismentioning

confidence: 94%

Exploring Structure-Property Relationships in a Bio-Inspired Family of Bipodal and Electronically-Coupled Bistriphenylamine Dyes for Dye-Sensitized Solar Cell Applications

et al. 2020

View full text Add to dashboard Cite

A bio-inspired family of organic dyes with bichromic-bipodal architectures were synthesized and tested in dye-sensitized solar cells (DSSC). These dyes are comprised of a D-π-D-A motif with two triphenylamine (TPA) units acting as donors (D) and two cyanoacetic acid acceptors (A) capable of binding to a titania semiconductor. The role of the thiophene π-spacer bridging the two TPA units was examined and the distal TPA (relative to TiO2) was modified with various substituents (-H, -OMe, -SMe, -OHex, -3-thienyl) and contrasted against benchmark L1. It was found that the two TPA donor units could be tuned independently, where π-spacers can tune the proximal TPA and R-substituents can tune the distal TPA. The highest performing DSSCs were those with -SMe, 3-thienyl, and -H substituents, and those with one spacer or no spacers. The donating abilities of R-substituents was important, but their interactions with the electrolyte was more significant in producing high performing DSSCs. The introduction of one π-spacer provided favourable electronic communication within the dye, but more than one was not advantageous.

show abstract

Section: Dye Design and Synthesismentioning

confidence: 94%

Exploring Structure-Property Relationships in a Bio-Inspired Family of Bipodal and Electronically-Coupled Bistriphenylamine Dyes for Dye-Sensitized Solar Cell Applications

et al. 2020

View full text Add to dashboard Cite

show abstract

“…In previous theoretical simulations of DSSCs, the model of a small TiO 2 cluster was often employed in place of the realistic TiO 2 surface because of its ability to reproduce the electronic structure and optical property of the dye–TiO 2 system and reduce the computational costs. − With this in mind, an anatase TiO 2 unit cell was selected to cut and tailor to obtain a (TiO 2 ) 9 cluster with the fully exposed (101) surface as the semiconductor model in this study. The geometrical structures of the (TiO 2 ) 9 cluster and dye–(TiO 2 ) 9 complexes were all optimized at the PBE/def2-SVP level, − the absorption spectra of the dye–(TiO 2 ) 9 complexes were calculated at the M06-2X/def2-SVP level, and the simulated total density of states (TDOS) of the (TiO 2 ) 9 cluster and partial density of states (PDOS) of TiO 2 in the dye–(TiO 2 ) 9 complexes were acquired by Multiwfn 3.8 code.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular Engineering Strategies of Spectral Matching and Structure Optimization for Efficient Metal-Free Organic Dyes in Dye-Sensitized Solar Cells: A Theoretical Study

Zheng,

Huang,

Liu

et al. 2024

J. Phys. Chem. A

View full text Add to dashboard Cite

Metal-free organic dyes are promising dyes that can be applied widely in dye-sensitized solar cells (DSSCs). The rational design and selection of dyes with complementary absorption can promote the development of methods that can enhance the utilization of incident light by DSSCs, such as cosensitization and tandem devices. Based on these opinions, the structure of the reported high-performance metal-free organic dye ZL003 is used as a template to design two new metal-free organic dyes, HX-1 and HX-2, by replacing its donor unit with a 2-phenothiazine-phenylamine unit and fusing its three independent π-bridge units into a whole with the aim of driving the red shift and the blue shift of the absorption spectra of ZL003, respectively. Through theoretical investigation, it is demonstrated that the perfect complementary optical absorption of HX-1 and HX-2 can be realized as the shift of the absorption spectra of ZL003 to different directions, which means their feasibility to the application in cosensitization or tandem dye-sensitized solar cells (T-DSSCs). Furthermore, it is hypothesized that HX-1 may be the dye with better photovoltaic performance than ZL003 by modeling their intramolecular chargetransfer (ICT) processes, TiO 2 surface adsorption, and photovoltaic parameters. The short-circuit current density (J sc ) and photoelectric conversion efficiency (PCE) of HX-1 are 23.10 mA•cm −2 and 21.26% in theory, compared to those of 20.68 mA•cm −2 and 19.64% in ZL003 at the same computational level, respectively. In view of the complementary optical properties, the combination of HX-1 with HX-2 may be a reasonable option for dyes for the development of a highly efficient cosensitization system or T-DSSCs in the future. In terms of such findings, these two novel metal-free organic dyes may have bright prospects in the research of highly efficient DSSCs, and this work can provide a reference for the design of dyes with complementary absorption through simple structural adjustments of the realistic dyes with high photovoltaic performance.

show abstract

“…As another two factors (see equation ( 10)), the Φ inj is electron injection efficiency, and the η coll is collection efficiency. The Φ inj and η coll value are determined as [56,57]…”

Section: Photovoltaic Characterization Of Dyes and Theoretical Calcul...mentioning

confidence: 99%

Rational design of π bridge to forecast photoelectric performance of dye

Ren

Liu

2021

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

The conjugate bridge plays an important role in the D–π–A sensitizers, which affects the optical properties, energy levels and electron transfer from donor to acceptor unit. The transfer and securing abilities of conjugate bridge is a necessary conditions to raise the red-shift absorption band, light harvesting ability. In this paper, the effect of conjugate bridge in the D–π–A sensitizers, such as benzene, thiophene, bithiophene, 4-(thiophen-2-yl)benzo[c] [1,2,5]thiadiazole, 4-(thiophen-2-yl)benzo[c] [1,2,5]thiadiazole, terthiophene and so on, which were studied to predict the photoelectric properties of molecules. The ground-state structure and excited-state properties of the dyes and dyes/TiO2 were calculated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The short circuit density (J sc), open-circuit voltage (V oc), fill factor (FF), and photo-to-electric conversion efficiency (η) are critical factors for dye-sensitized solar cells (DSSCs). Then, this method not only considered the relationship between macroscopic phenomena and macroscopic properties but also reasonably selected the dye molecules suitable for dye batteries.

show abstract

Rational design of D-π-A organic dyes to prevent “trade off” effect in dye-sensitized solar cells

Cited by 8 publications

References 56 publications

Exploring Structure-Property Relationships in a Bio-Inspired Family of Bipodal and Electronically-Coupled Bistriphenylamine Dyes for Dye-Sensitized Solar Cell Applications

Exploring Structure-Property Relationships in a Bio-Inspired Family of Bipodal and Electronically-Coupled Bistriphenylamine Dyes for Dye-Sensitized Solar Cell Applications

Molecular Engineering Strategies of Spectral Matching and Structure Optimization for Efficient Metal-Free Organic Dyes in Dye-Sensitized Solar Cells: A Theoretical Study

Rational design of π bridge to forecast photoelectric performance of dye

Contact Info

Product

Resources

About