All-porphyrin organic solar cells

Pan, Xiaojie; Huang, Siyu; Zhu, Bei; Xia, Ruidong; Peng, Xiaobin

doi:10.1016/j.dyepig.2020.108503

Cited by 14 publications

(9 citation statements)

References 41 publications

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“…The rest of the dataset consisted of dyes obtained from PubChem [ 88 ], including dyes with similar structures to cyanine, porphyrin, and methyl violet molecules. Those three classes of dyes were chosen for their prominent

-conjugation [ 89 , 90 , 91 ], absorption in the visible light range [ 90 , 92 , 93 ], and excitonic applications [ 90 , 92 , 94 , 95 , 96 ].…”

Section: Resultsmentioning

confidence: 99%

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

et al. 2022

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Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments (μ) are necessary to optimize coupling within dye aggregates. Extinction coefficients (ε) can be used to determine the μ of dyes, and so dyes with a large ε (>150,000 M−1cm−1) should be engineered or identified. However, dye properties leading to a large ε are not fully understood, and low-throughput methods of dye screening, such as experimental measurements or density functional theory (DFT) calculations, can be time-consuming. In order to screen large datasets of molecules for desirable properties (i.e., large ε and μ), a computational workflow was established using machine learning (ML), DFT, time-dependent (TD-) DFT, and molecular dynamics (MD). ML models were developed through training and validation on a dataset of 8802 dyes using structural features. A Classifier was developed with an accuracy of 97% and a Regressor was constructed with an R2 of above 0.9, comparing between experiment and ML prediction. Using the Regressor, the ε values of over 18,000 dyes were predicted. The top 100 dyes were further screened using DFT and TD-DFT to identify 15 dyes with a μ relative to a reference dye, pentamethine indocyanine dye Cy5. Two benchmark MD simulations were performed on Cy5 and Cy5.5 dimers, and it was found that MD could accurately capture experimental results. The results of this study exhibit that our computational workflow for identifying dyes with a large μ for excitonic applications is effective and can be used as a tool to develop new dyes for excitonic applications.

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-conjugation [ 89 , 90 , 91 ], absorption in the visible light range [ 90 , 92 , 93 ], and excitonic applications [ 90 , 92 , 94 , 95 , 96 ].…”

Section: Resultsmentioning

confidence: 99%

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

et al. 2022

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“…Among the numerous dyes, porphyrin derivatives are widely used as photosensitizers due to their outstanding photophysical properties. The combination of the intense absorption in the visible spectral range and pronounced fluorescence and photochemical activity, resulting in the photoinduced generation of different reactive oxygen species, makes porphyrin derivatives efficient photovoltaic dyes [ 13 , 14 , 15 , 16 , 17 ], optical sensors, and fluorescent imaging agents [ 18 , 19 , 20 , 21 ], and efficient visible light photocatalysts [ 22 , 23 ] and photosensitizers in photodynamic therapy [ 24 , 25 , 26 , 27 , 28 ].…”

Section: Introductionmentioning

confidence: 99%

Optical and Electrophysical Properties of Vinylidene Fluoride/Hexafluoropropylene Ferroelectric Copolymer Films: Effect of Doping with Porphyrin Derivatives

Kochervinskiĭ¹,

Gradova

Градов

et al. 2023

Nanomaterials

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Polymer films doped by different porphyrins, obtained by crystallization from the acetone solutions, differ in absorption and fluorescence spectra, which we attribute to the differences in the structuring and composition of the rotational isomers in the polymer chains. According to the infrared spectroscopy data, the crystallization of the films doped with tetraphenylporphyrin (TPP) proceeds in a mixture of α- and γ-phases with TGTG− and T3GT3G− conformations, respectively. Three bonds in the planar zigzag conformation ensures the contact of such segments with the active groups of the porphyrin macrocycle, significantly changing its electronic state. Structuring of the films in the presence of TPP leads to an increase in the low-voltage AC-conductivity and the registration of an intense Maxwell-Wagner polarization. An increased conductivity by an order of magnitude in TPP-doped films was also observed at high-voltage polarization. The introduction of TPP during the film formation promotes the displacement of the chemical attachment defects of “head-to-head” type in the monomeric units into the surface. This process is accompanied by a significant increase in the film surface roughness, which was registered by piezo-force microscopy. The latter method also revealed the appearance of hysteresis phenomena during the local piezoelectric coefficient d33 measurements.

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“…Porphyrins, which are similar to chlorophylls in their light-harvesting properties, have been extensively used as photosensitizers in dye-sensitized solar cells (DSSCs) and interlayers in perovskite solar cells over the past few years. − Upon the development of porphyrin derivatives (monomers and oligomers), the PCEs have exceeded up to 13% in DSSCs and over 20% in perovskite solar cells. At the same time, monomeric porphyrin derivatives have attracted great interest as effective electron donors aligned with fullerene-based electron acceptors in OSCs, reaching 9% PCEs. − To further improve the performances of the devices based on porphyrin donors, we and several other groups have designed various dimeric porphyrin small molecules bridged by either electron-deficient units such as diketopyrrolopyrole (DPP) and benzothiadiazole (BT), or electron-rich diethynylenedithiophene and diethynylene–phenylene linkers. These extended conjugated oligoporphyrins (porphyrin dimers) showed higher molar coefficients, red-shifted (or broader) absorption regions, good thermal stability, and appropriate redox potentials than the porphyrin monomers.…”

Section: Introductionmentioning

confidence: 99%

Side-Chain Engineering of Benzodithiophene-Bridged Dimeric Porphyrin Donors for All-Small-Molecule Organic Solar Cells

Piradi

Zhang

et al. 2020

ACS Appl. Mater. Interfaces

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Two new A−D−A small-molecule donors (C8T-BDTDP and C8ST-BDTDP) are prepared from benzodithiophene (BDT)-linked dimeric porphyrin (DP), which differ in side chains of BDT linkers with 4,thiophen-2-yl]benzo [1,2-b:4,5-b′]dithiophene (C8T-BDT) for the former and 4,8-bis{5-[(2-ethylhexyl)thio]-2-thienyl}benzo[1,2-b:4,5-b′]dithiophene (C8ST-BDT) for the latter. Both dimeric porphyrin donors show strongly UV−visible to near-infrared absorption. Compared to C8T-BDTDP, C8ST-BDTDP with an alkylthiothienyl-substituted BDT linker exhibits more intense absorption bands in the film and a lower highest occupied molecular orbital energy level. The blend film of the electron acceptor 6TIC with the respective dimeric porphyrin donor displays a broad photon response from 400 to 900 nm, unfortunately, with an absorption valley at ca. 600 nm. The device based on C8ST-BDTDP/6TIC demonstrates a promising power conversion efficiency (PCE) of 10.39% with a high short-circuit current density (J SC ) of 19.53 mA cm −2 , whereas the device based on C8T-BDTDP/6TIC shows a slightly lower PCE of 8.73% with a J SC of 17.75 mA cm −2 . The better performance for C8ST-BDTDP/6TIC is mainly attributed to efficient charge dissociation and transportation because of the smooth surface morphology and highly ordered crystalline packing.

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All-porphyrin organic solar cells

Cited by 14 publications

References 41 publications

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

Optical and Electrophysical Properties of Vinylidene Fluoride/Hexafluoropropylene Ferroelectric Copolymer Films: Effect of Doping with Porphyrin Derivatives

Side-Chain Engineering of Benzodithiophene-Bridged Dimeric Porphyrin Donors for All-Small-Molecule Organic Solar Cells

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