Accurate estimation of the photoelectric conversion efficiency of a series of anthracene-based organic dyes for dye-sensitized solar cells

Heng, Panpan; Mao, Lemin; Guo, Xugeng; Wang, Li; Zhang, Jinglai

doi:10.1039/c9tc05967a

Cited by 58 publications

(20 citation statements)

References 76 publications

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“…A more detailed explanation of J sc and V oc along with their mathematical expressions can be found in the Supporting Information (SI). A comprehensive discussion on factors affecting J sc , V oc , and PCE can be found in previous articles. − Theoretical treatment toward understanding and prediction of J sc , V oc , and PCE can be found in previous work. − …”

Section: Introductionmentioning

confidence: 99%

Aromaticity–Photovoltaic Property Relationship of Triphenylamine-Based D-π-A Dyes: Leads from DFT Calculations

et al. 2020

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D-π-A-based dyes find a wide range of applications in molecular electronics and photovoltaics in general and dye-sensitized solar cells (DSSC) in particular. We speculated whether there exists a relationship between the degree of aromaticity of the π-spacers used in the D-π-A type dyes and their structural, electronic, energetic, photophysical, and intramolecular charge transfer properties. Triphenylamine (TPA) and cyanoacrylic acid (CAA) have been chosen as the donor and acceptor, respectively. In order to carry out the investigation systematically the π-spacers have been logically chosen based on their experimental resonance energies, which follows the order, furan < pyrrole < thiophene < pyridine < benzene. All the properties have been discussed based on the degree of aromaticity of the π-spacers. Geometric properties such as dihedral angles and bond lengths have been discussed extensively. Energy levels of the frontier molecular orbitals, electrochemical properties, namely, ground and excited state oxidation potentials (GSOP/ESOP), and change in Gibbs free energy for electron injection and regeneration (ΔG inj/ΔG reg) have also been evaluated. Photophysical properties like wavelength of maximum absorption (λmax), oscillator strength (f), light harvesting efficiency (LHE), and intramolecular charge transfer properties, viz., charge transfer distance (D CT), fraction of charge transferred (q CT), and change in dipole moment (μCT) have been assessed. The adsorption characteristics of dye with (TiO2)9 nanocluster have been studied along with their optical properties. Results reveal that the nature of the relationship between the aforementioned properties and the extent of aromaticity of the π-spacers is inherently multifaceted. It thus turns out that it is highly difficult to quantify the relationship. These properties of D-π1 -π2-A molecules can be regarded to be arising from two groups, namely, π-spacers with lower and higher resonance energies. This results in a natural trade-off in selection of competing properties. The qualitative aromaticity photovoltaic property relationship thus obtained may serve as a guide to tailor-design various properties of D-π-A type dyes for application in the intramolecular charge transfer devices.

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Section: Introductionmentioning

confidence: 99%

Aromaticity–Photovoltaic Property Relationship of Triphenylamine-Based D-π-A Dyes: Leads from DFT Calculations

et al. 2020

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“…From a viewpoint of molecular design, introducing the auxiliary acceptor or π-bridge group into an organic dye gives two effective strategies for the design of a new dye molecule exhibiting better photovoltaic performance. 36,40 To evaluate the influence of different π-bridges on the photoelectronic properties of dyes, another three molecules In the present study, the geometry structures and optical properties of dye−monomer, dye−dimer, and dye@TiO 2 complexes, as well as their photovoltaic parameters were analyzed in depth, and compared results will uncover the effect of different π-bridges and intermolecular aggregation on the photoelectric properties of these phenothiazine-based dye systems. This is expected to provide a theoretical guide for large-scale efficient dye screening and optimization via sophisticated first-principles computations for potential applications in DSSCs.…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, the computational results of JY56′ can be directly compared to the experimental data of dye JY56 . From a viewpoint of molecular design, introducing the auxiliary acceptor or π-bridge group into an organic dye gives two effective strategies for the design of a new dye molecule exhibiting better photovoltaic performance. , To evaluate the influence of different π-bridges on the photoelectronic properties of dyes, another three molecules, 1 – 3 , were designed by substituting 4-isopropyl-4 H -dithieno[3,2- b :2′,3′- d ]pyrrole (DTP) bridge in JY56′ with three different π-spacers, cyclopentadithiophene (CDT), rhodanine (RD), and 2,7-dihydronaphtho[1,2- d :5,6- d ′]diimidazole (NDI), respectively. All chemical structures designed are shown in Scheme .…”

Section: Introductionmentioning

confidence: 99%

“…On the theoretical side, identifying and benchmarking a protocol capable of well describing the photovoltaic properties for designing promising organic dyes, is still a challenging issue, and a well-established methodology model is highly required to accurately estimate the important photovoltaic parameters such as V OC and J SC affecting the PCE of DSSCs. − Fortunately, a dependable evaluation of DSSCs performance has been reported by means of the model proposed by Raga et al, which provides a transformation relationship between V OC and J SC and allows effective screening of potential organic dyes for DSSCs applications . In this contribution, we herein performed a comprehensive theoretical study on the photoelectric properties of a series of phenothiazine-based dye molecules.…”

Section: Introductionmentioning

confidence: 99%

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Rational Design of Phenothiazine-Based Organic Dyes for Dye-Sensitized Solar Cells: The Influence of π-Spacers and Intermolecular Aggregation on Their Photovoltaic Performances

Mao

Jiang

et al. 2020

J. Phys. Chem. C

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Power conversion efficiency (PCE) is one of the important factors in influencing the overall performance of dye-sensitized solar cells (DSSCs), and precise prediction of PCE is a feasible strategy for preparing highly efficient DSSCs devices. In this work, we designed a series of phenothiazine-based organic dyes by introducing different π-spacers including the 4-isopropyl-4H-dithieno[3,2-b:2′,3′-d]pyrrole (DTP) and 2,7-dihydronaphtho[1,2-d:5,6-d′]diimidazole (NDI) to tune their photovoltaic properties. The present studies reveal that the PCE value of the DTP-based dye is estimated to be 8.55%, in excellent agreement with the experimentally available value (8.19%) observed in the reported analogue. In comparison to DTP, the strong electron-deficiency NDI group induces a remarkable red-shifting of maximum absorption band, broadening the optical absorption into the near-infrared region. As a consequence, the NDI-based dye achieves an impressive PCE value of 15.51%, which is expected to be a potential organic dye applied in DSSCs.

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“…Taking into account the complicated technical condition and expensive synthetic process for photosensitive dyes, theoretical estimation at the levels of density functional theory (DFT) and time-dependent DFT (TD–DFT) is considered to be an alternative strategy to screen and optimize efficient dye sensitizers on a large scale for potential applications in DSSCs. − Herein, we executed a systematically computational investigation on the photovoltaic nature of several triphenylamine-based organic dyes (see Scheme ). According to experimentally synthesized photosensitizer DH-16 , a simplified DH-16 model molecule 1 was designed by substituting two tertiary butyl groups in triphenylamine donor and one hexyl group in carbazole (CZ)-based π-bridge using three ethyl groups.…”

Section: Introductionmentioning

confidence: 99%

Influence of Different Molecular Design Strategies on Photovoltaic Properties of a Series of Triphenylamine-Based Organic Dyes for Dye-Sensitized Solar Cells: Insights from Theoretical Investigations

Heng

Ren

et al. 2020

J. Phys. Chem. C

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Dye-sensitized solar cells (DSSCs) are deemed to show tremendous potential in clean, efficient, and inexpensive solar-energy technology, and precise presentation on the solar-to-electricity nature of photosensitizers in DSSCs may be a feasible strategy for developing highly efficiency and stable solar cell devices. In this contribution, we have investigated several triphenylamine-based D−A−π−A photosensitizers by adopting different molecular design strategies such as the exchange of auxiliary acceptor and π-spacer positions, and the introduction of new auxiliary acceptor or π-spacer units. Their photoelectric parameters have been estimated by the sophisticated first-principles computations coupled with the reliable theoretical models. It is found that the resulting dye by switching the position of auxiliary acceptor and π-bridge obtains a higher power conversion efficiency of 12.94%, in comparison to that of its parent analogue exhibiting a lower efficiency of 7.42%. The involvement of more π-conjugated auxiliary acceptor induces a slight increase of the efficiency thus the corresponding dye showing an efficiency of 8.60%. Most importantly, the dye featuring the thieno[3,2-b]thiophene π-linker portion demonstrates best photoelectronic performance of 16.49% among all studied dyes. Therefore, the inclusion of new π-bridge group may be the best strategy for enhancing the photovoltaic properties of such organic dye systems.

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Accurate estimation of the photoelectric conversion efficiency of a series of anthracene-based organic dyes for dye-sensitized solar cells

Abstract: Studies demonstrate that our designed dyes 3 and 4 exhibit broad optical absorption in the 550–650 nm region and high photoelectric conversion efficiencies of over 32%.

Cited by 58 publications

References 76 publications

Aromaticity–Photovoltaic Property Relationship of Triphenylamine-Based D-π-A Dyes: Leads from DFT Calculations

Aromaticity–Photovoltaic Property Relationship of Triphenylamine-Based D-π-A Dyes: Leads from DFT Calculations

Rational Design of Phenothiazine-Based Organic Dyes for Dye-Sensitized Solar Cells: The Influence of π-Spacers and Intermolecular Aggregation on Their Photovoltaic Performances

Influence of Different Molecular Design Strategies on Photovoltaic Properties of a Series of Triphenylamine-Based Organic Dyes for Dye-Sensitized Solar Cells: Insights from Theoretical Investigations

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