Dithienopyrrolobenzothiadiazole-based metal-free organic dyes with double anchors and thiophene spacers for efficient dye-sensitized solar cells

Wang, Zhencao; Zang, Xu-Feng; Shen, Hongyan; Shen, Chaojie; Ye, Xiaoxia; Li, Qingyun; Quan, Yun-Yun; Ye, Faqing; Huang, Zu-Sheng

doi:10.1016/j.solener.2020.08.064

Cited by 16 publications

(3 citation statements)

References 62 publications

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“…Frontier molecular orbital (FMO) energy levels, including HOMO–1, HOMO, LUMO, and LUMO+1, were computed for triad 1 and triad 2 (Figure S23). Narrow bandgaps were obtained for triad 1 (2.62 eV) and triad 2 (2.39 eV) (Figure S23) from DFT calculations, and the trends are in reasonable agreement with the experiment electrochemical bandgaps of triad 1 and triad 2 . ,, FMO composition analysis was carried out for both compounds by single-point calculations that indicated the contributions of the donor in HOMO and acceptor in LUMO for both compounds (Table S5). Excitation energies for the singlet and triplet excited states of both triad 1 and triad 2 were determined via the time-dependent DFT (TD-DFT) method, employing the B3LYP/6-31G(d,p) basis set, and based on the optimized ground-state geometries, ,, CHCl 3 was utilized as a solvent for these calculations.…”

Section: Resultssupporting

confidence: 71%

Dithienopyrrolobenzothiadiazole and Naphthalimide-Based Donor–Acceptor Triads for Charge Transport and Photocatalytic Synthesis of Benzimidazoles

Tripathi,

Sridevi,

Singh

et al. 2024

ACS Appl. Opt. Mater.

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Herein, acceptor–donor–acceptor π-conjugated small molecules, namely, triad 1 and triad 2, consisting of dithienopyrrolobenzothiadiazole and 1,8-naphthalimide, both with and without a thiophene spacer, were synthesized. Their absorption characteristics, redox properties, charge carrier mobilities, and their potential for metal-free photocatalytic transformations were investigated. Triad 1 and triad 2 showed wide absorption spectra in the range of 300–600 nm in solutions and 350–700 nm in thin films, along with narrow electrochemical bandgaps of 2.05 and 1.83 eV, respectively. Futhermore, the charge carrier mobilities of both triads were assessed through space-charge limited current measurements. The calculated hole mobilities for triad 1 and triad 2 were 1.26 × 10–3 and 8.38 × 10–4 cm2/V s, respectively, while the electron mobilities for triad 1 and triad 2 were 6.73 × 10–4 and 4.18 × 10–4 cm2/V s, respectively. Moreover, triad 1 and triad 2 exhibited efficient photocatalytic behavior toward selective metal-free condensation cyclization reactions of o-phenylenediamine/1,2-diamino-4,5-difluorobenzene and aromatic aldehydes with wide substrate scope under blue LED light to give a variety of pharmaceutically relevant benzimidazole derivatives.

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Section: Resultssupporting

confidence: 71%

Dithienopyrrolobenzothiadiazole and Naphthalimide-Based Donor–Acceptor Triads for Charge Transport and Photocatalytic Synthesis of Benzimidazoles

Tripathi,

Sridevi,

Singh

et al. 2024

ACS Appl. Opt. Mater.

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“…Solar energy is a highly abundant and widely available form of renewable energy that has the potential to significantly contribute to the mitigation of the global energy crisis caused by the depletion of fossil fuels and the increasing demand for energy (Wang et al 2020). Its abundance is evident from the fact that an estimated power of approximately 1.8  10 11 MW hits the Earth's surface (Parida et al 2011).…”

Section: Introductionmentioning

confidence: 99%

A Computational Study on the Impact of Anchoring Groups on the Optical and Electronic Properties of Triphenylamine-Based Dyes for Dye-Sensitized Solar Cell Applications

Deogratias,

Kinunda

2023

Tanz. J. Sci.

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Anchoring groups are crucial for enhancing the performance of dye-sensitized solar cells (DSSCs). For instance, cyanoacrylic acid serves as the primary anchoring group in DSSC due to its crucial elements required for effective electron transport. However, it suffers from degradation. To address this limitation, this study proposes alternative cyano-based anchoring groups for sensitizers. Density functional theory (DFT) and time-dependent DFT were used to investigate the optical and electronic properties of the dyes. The studied dyes (excluding the dye containing OH group) displayed three absorption bands within the visible and NIR regions. Low-energy peaks ranged from 498 to 576 nm, corresponding to excitation from ground state to first excited state. Moderate intensity bands appeared at 376 to 418 nm, with the highest energy bands falling within 351 to 384 nm. Ground state oxidation potential values for the dyes were lower than the redox potential of the iodide/triiodide pair. Similarly, excited state oxidation potential values were higher than or equal to the conduction band of TiO2, except for NO2 and CHO containing dyes. Ionization potential values ranged from 6.24 eV to 6.40 eV, while electron affinity values were within 1.21 eV to 2.74 eV. Chemical potential values ranged from 3.75 to 4.57 eV, and chemical hardness of the dyes fell between 1.83 to 2.54 eV. The proposed cyano-based anchoring groups show promising potential for enhancing DSSC performance.

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“…In recent years, many new types of solar cells have emerged. − Erjun Zhou et al studied a variety of organic solar cells with high V oc , and the efficiency is expected to reach 10.5% . This is a huge breakthrough for organic solar cells with V oc exceeding 1.20 V. Dye-sensitized solar cells (DSSCs) have a series of advantages such as simple manufacturing process, low cost, and high conversion efficiency; therefore, they have attracted widespread attention and gradually become a substitute for traditional solar cells. − Moreover, the current research on dye-sensitized solar cells also considers aesthetic factors. − …”

Section: Introductionmentioning

confidence: 99%

Novel Dyes Design Based on First Principles and the Prediction of Energy Conversion Efficiencies of Dye-Sensitized Solar Cells

et al. 2020

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With the depletion of fossil energy, solar energy has gradually attracted people’s attention. Dye-sensitized solar cells have developed rapidly in recent years due to their low cost and high conversion efficiency. In this article, based on the theoretical research on the photovoltaic parameters of DSSCs in the early stages of the research team, we have made an accurate prediction of J sc, V oc, and PCE of C286. (The error in our predicted PCE values was 3.33% relative to the experiment.) Also, we further designed a series of new dyes CH1–CH5 by introducing donors and co-acceptors with C286–C288 as the prototype using the DFT/TDDFT method. The PCE of the designed dyes CH2–CH5 exceed the given dye C286, especially the CH3 and CH4 obtained the PCE of 26.2 and 14.5%. This indicates the proposed dyes offer a dramatic improvement on PCE for DSSC devices. Moreover, the designed dyes such as CH3 and CH4 have great potential to be applied to photovoltaic applications, further enabling the design of novel, highly efficient photoactive materials.

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Dithienopyrrolobenzothiadiazole-based metal-free organic dyes with double anchors and thiophene spacers for efficient dye-sensitized solar cells

Cited by 16 publications

References 62 publications

Dithienopyrrolobenzothiadiazole and Naphthalimide-Based Donor–Acceptor Triads for Charge Transport and Photocatalytic Synthesis of Benzimidazoles

Dithienopyrrolobenzothiadiazole and Naphthalimide-Based Donor–Acceptor Triads for Charge Transport and Photocatalytic Synthesis of Benzimidazoles

A Computational Study on the Impact of Anchoring Groups on the Optical and Electronic Properties of Triphenylamine-Based Dyes for Dye-Sensitized Solar Cell Applications

Novel Dyes Design Based on First Principles and the Prediction of Energy Conversion Efficiencies of Dye-Sensitized Solar Cells

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