scholarly journals Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar Cells

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7336
Author(s):  
Rua B. Alnoman ◽  
Eman Nabil ◽  
Shazia Parveen ◽  
Mohamed Hagar ◽  
Mohamed Zakaria ◽  
...  
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Bathochromic Shift ◽  
Stokes Shift ◽  
Dye Sensitized Solar Cells ◽  
Solar Spectrum ◽  
Dye Sensitized ◽  
Maximum Charge ◽  
Anchoring Groups ◽  
Sensitized Solar Cells

The fabrication of colorless and see-through dye-sensitized solar cells (DSCs) requires the photosensitizers to have little or no absorption in the visible light region of the solar spectrum. However, a trade-off between transparency and power conversion efficiency (PCE) has to be tackled, since most transparent DSCs are showing low PCE when compared to colorful and opaque DSCs. One strategy to increase PCE is applying two cosensitizers with selective conversion of the UV and NIR radiation, therefore, the non-visible part only is absorbed. In this study, we report synthesis of novel five UV-selective absorbers, based on diimide and Schiff bases incorporating carboxyl and pyridyl anchoring groups. A systematic computational investigation using density functional theory (DFT) and time-dependent DFT approaches was employed to evaluate their prospect of application in transparent DSCs. Experimental UV/Vis absorption spectra showed that all dyes exhibit an absorption band covering the mid/near-UV region of solar spectrum, with a bathochromic shift and a hyperchromic shifts for Py-1 dye. Computational results showed that the studied dyes satisfied the basic photophysical and energetics requirements of operating DSC as well as the stability and thermodynamical spontaneity of adsorption onto surface of TiO2. However, results revealed outperformance of the thienothiophene core-containing Py-1 UV-dye, owing to its advantageous structural attributes, improved conjugation, intense emission, large Stokes shift and maximum charge transferred to the anchor. Chemical compatibility of Py-1 dye was then theoretically investigated as a potential cosensitizer of a reference VG20-C2 NIR-dye. By the judicious selection of pyridyl anchor-based UV-absorber (Py-1) and carboxyl anchor-based NIR-absorber (VG20), the advantage of the optical complementarity and selectivity of different TiO2-adsorption-site (Lewis- and Bronsted-acidic) can be achieved. An improved overall PCE is estimated accordingly.

scholarly journals Investigations of New Phenothiazine-Based Compounds for Dye-Sensitized Solar Cells with Theoretical Insight

Materials ◽  
2020 ◽  
Vol 13 (10) ◽  
pp. 2292 ◽  
Author(s):  
Aneta Slodek ◽  
Dawid Zych ◽  
Grażyna Szafraniec-Gorol ◽  
Paweł Gnida ◽  
Marharyta Vasylieva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Phenothiazine Dyes ◽  
Anchoring Groups ◽  
End Capping ◽  
Sensitized Solar Cells

New D-π-D-π-A low-molecular-weight compounds, based on a phenothiazine scaffold linked via an acetylene unit with various donor moiety and cyanoacrylic acid anchoring groups, respectively, were successfully synthesized. The prepared phenothiazine dyes were entirely characterized using nuclear magnetic resonance (NMR) spectroscopy and elemental analysis. The compounds were designed to study the relationship between end-capping donor groups’ structure on their optoelectronic and thermal properties as well as the dye-sensitized solar cells’ performance. The effect of π-conjugation enlargement by incorporation of different heterocyclic substituents possessing various electron–donor affinities was systematically experimentally and theoretically examined. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were implemented to determine the electronic properties of the novel molecules.

Molecular engineering of anchoring groups for designing efficient triazatruxene-based organic dye-sensitized solar cells

2019 ◽  
Vol 43 (17) ◽  
pp. 6480-6491 ◽  
Author(s):  
Narendra Nath Ghosh ◽  
Md. Habib ◽  
Anup Pramanik ◽  
Pranab Sarkar ◽  
Sougata Pal
Keyword(s):  
Solar Cells ◽  
Dye Sensitized Solar Cells ◽  
Organic Dye ◽  
Molecular Engineering ◽  
Dye Sensitized ◽  
Anchoring Groups ◽  
Sensitized Solar Cells

Triazatruxene with designed anchoring groups provides better photovoltaic activities.

scholarly journals In Depth Analysis of Photovoltaic Performance of Chlorophyll Derivative-Based “All Solid-State” Dye-Sensitized Solar Cells

Molecules ◽  
2020 ◽  
Vol 25 (1) ◽  
pp. 198 ◽  
Author(s):  
Michèle Chevrier ◽  
Alberto Fattori ◽  
Laurent Lasser ◽  
Clément Kotras ◽  
Clémence Rose ◽  
...  
Keyword(s):  
Solar Cells ◽  
Solid State ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Hole Transport ◽  
Tio2 Electrode ◽  
Dye Sensitized ◽  
Depth Analysis ◽  
Sensitized Solar Cells

Chlorophyll a derivatives were integrated in “all solid-state” dye sensitized solar cells (DSSCs) with a mesoporous TiO2 electrode and 2′,2′,7,7′-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene as the hole-transport material. Despite modest power conversion efficiencies (PCEs) between 0.26% and 0.55% achieved for these chlorin dyes, a systematic investigation was carried out in order to elucidate their main limitations. To provide a comprehensive understanding of the parameters (structure, nature of the anchoring group, adsorption …) and their relationship with the PCEs, density functional theory (DFT) calculations, optical and photovoltaic studies and electron paramagnetic resonance analysis exploiting the 4-carboxy-TEMPO spin probe were combined. The recombination kinetics, the frontier molecular orbitals of these DSSCs and the adsorption efficiency onto the TiO2 surface were found to be the key parameters that govern their photovoltaic response.

Influence of Electron Injection Rate in Triphenylamine Based Dye for Dye-Sensitized Solar Cells: A First Principle Study

2019 ◽  
Vol 233 (9) ◽  
pp. 1247-1259
Author(s):  
Madhu Prakasam
Keyword(s):  
Solar Cells ◽  
Absorption Spectra ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Visible Region ◽  
Electron Injection ◽  
Injection Rate ◽  
Visible Absorption ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Abstract In this work, we systematically investigate the impacts of electron-donor based on Triphenylamine (TPA). The Geometry structure, energy levels, light-harvesting ability and ultraviolet-visible absorption spectra were calculated by using Density Functional Theory (DFT) and Time-Dependent-DFT. The electron injection rate of the TPA-N(CH3)2 based dyes has 0.71 eV for high among the dye sensitizer. The First and Second order Hyperpolarizability of the 11.95 × 10−30 e.s.u and 12195.54 a.u, respectively for TPA-N(CH3)2 based dye. The calculated absorption spectra were showed in the ultra-violet visible region for power conversion region. The study reveals that the electron transfer character of TPA-N(CH3)2 based dyes can be made suitable for applications in Dye-Sensitized Solar Cells.

Tunable anchoring groups@acridone-linked triphenylamine based pendant chromophores and their effects on the photovoltaic performance as sensitizers for dye-sensitized solar cells

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 109054-109060 ◽  
Author(s):  
R. Selvam ◽  
G. Prakash ◽  
K. Subramanian
Keyword(s):  
Solar Cells ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Methacrylate Polymers ◽  
Anchoring Groups ◽  
Sensitized Solar Cells

In this study, a series of pendant chromophores bearing methacrylate polymers with different anchoring/acceptor groups were synthesized for use as sensitizers in the dye-sensitized solar cells.

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