Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Roy, Juganta K.; Kar, Supratik; Leszczyński, Jerzy

doi:10.1038/s41598-018-29368-9

Cited by 54 publications

(36 citation statements)

References 63 publications

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“… [14b] These orbital energies can be extracted from vertical excitations obtained from TD‐DFT calculations [54] . The cell's efficiency is commonly evaluated by short‐circuit photocurrent density ( J SC ), which can be theoretically estimated in terms of the Gibbs free energy change of electron injection (Δ G inj ), estimated open circuit voltage (e V OC ), the regeneration efficiency (Δ G reg ), and the light harvesting efficiency (LHE) [55] . These efficiencies also depend on the substitution patterns of specific anthocyanins or pyranoanthocyanins with the electron density of the LUMO ideally delocalized across the anchoring site to improve the charge injection process [14b] .…”

Section: Resultsmentioning

confidence: 99%

A Comparative Study on the Photophysical Properties of Anthocyanins and Pyranoanthocyanins

Phan

Meester

Clerck

et al. 2021

Chemistry A European J

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Anthocyanins and pyranoanthocyanins are flavonoids that are present in various food products (e.g., fruit, vegetables, wine, etc.). The large chemical diversity amongst these molecules leads to compound‐specific properties such as color and stability towards external conditions. These properties are also attractive for food and non‐food applications. The photophysical experimental characterization is not easy as this generally demands advanced analytical techniques along with optimized separation procedures. Molecular modeling can provide insights into the fundamental understanding of the photophysical properties of these compounds in a uniform way for a broad set of compounds. However, the current literature is quite fragmented on this topic. Herein, a large set of 140 naturally derived anthocyanins was evaluated in a systematic way with three functionals (B3LYP, PBE0, and CAM‐B3LYP). The accuracy of these functionals was determined with experimental literature λmax,vis values. In addition to λmax,vis values, time‐dependent (TD)‐DFT calculations also provided oscillator strengths, molar absorption coefficients, and orbital energies, which define whether specific natural anthocyanin‐based compounds can be deployed in food and non‐food applications such as food additives/colorants, textile dyeing, analytical standards, and dye‐sensitized solar cells (DSSCs).

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Section: Resultsmentioning

confidence: 99%

A Comparative Study on the Photophysical Properties of Anthocyanins and Pyranoanthocyanins

Phan

Meester

Clerck

et al. 2021

Chemistry A European J

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“…

is the reduction potential of the CB of TiO 2 , in which the experimental value −4.00 eV [ 58 ] (vs. vacuum) was used and

is the electronic vertical transition energy at

. The driving force for efficiency of dye regeneration (Δ G reg ) is calculated via the following equation [ 59 , 60 ]:

…”

Section: Methodsmentioning

confidence: 99%

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

et al. 2021

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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.

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“…Here we focus on discussing the use of DFT calculations to obtain the properties, such as relative energy levels, and the quantities for describing charge transport processes in DSSCs [ 174 ]. Quantum Chemistry studies of DSSCs beyond DFTs can be found in the recent reviews [ 175 , 176 , 177 ].…”

Section: Application Of Quantum Computation In the Study Of Dye Agmentioning

confidence: 99%

Cause, Regulation and Utilization of Dye Aggregation in Dye-Sensitized Solar Cells

Testoff

Wang

2020

Molecules

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As an important member of third generation solar cell, dye-sensitized solar cells (DSSCs) have the advantages of being low cost, having an easy fabrication process, utilizing rich raw materials and a high-power conversion efficiency (PCE), prompting nearly three decades as a research hotspot. Recently, increasing the photoelectric conversion efficiency of DSSCs has proven troublesome. Sensitizers, as the most important part, are no longer limited to molecular engineering, and the regulation of dye aggregation has become a widely held concern, especially in liquid DSSCs. This review first presents the operational mechanism of liquid and solid-state dye-sensitized solar cells, including the influencing factors of various parameters on device efficiency. Secondly, the mechanism of dye aggregation was explained by molecular exciton theory, and the influence of various factors on dye aggregation was summarized. We focused on a review of several methods for regulating dye aggregation in liquid and solid-state dye-sensitized solar cells, and the advantages and disadvantages of these methods were analyzed. In addition, the important application of quantum computational chemistry in the study of dye aggregation was introduced. Finally, an outlook was proposed that utilizing the advantages of dye aggregation by combining molecular engineering with dye aggregation regulation is a research direction to improve the performance of liquid DSSCs in the future. For solid-state dye-sensitized solar cells (ssDSSCs), the effects of solid electrolytes also need to be taken into account.

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Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Cited by 54 publications

References 63 publications

A Comparative Study on the Photophysical Properties of Anthocyanins and Pyranoanthocyanins

A Comparative Study on the Photophysical Properties of Anthocyanins and Pyranoanthocyanins

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

Cause, Regulation and Utilization of Dye Aggregation in Dye-Sensitized Solar Cells

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