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Machine Learning-Based Charge Transport Computation for Pentacene
摘要： Insight into the relation between morphology and transport properties of organic semiconductors can be gained using multiscale simulations. Since computing electronic properties, such as the intermolecular transfer integral, using quantum chemical (QC) methods requires a high computational cost, existing models assume several approximations. A machine learning (ML)–based multiscale approach is presented that allows to simulate charge transport in organic semiconductors considering the static disorder within disordered crystals. By mapping ?ngerprints of dimers to their respective transfer integral, a kernel ridge regression ML algorithm for the prediction of charge transfer integrals is trained and evaluated. Since QC calculations of the electronic structure must be performed only once, the use of ML reduces the computation time radically, while maintaining the prediction error small. Transfer integrals predicted by ML are utilized for the computation of charge carrier mobilities using o?-lattice kinetic Monte Carlo (kMC) simulations. Bene?ting from the rapid performance of ML, microscopic processes can be described accurately without the need for phenomenological approximations. The multiscale system is tested with the well-known molecular semiconductor pentacene. The presented methodology allows reproducing the experimentally observed anisotropy of the mobility and enables a fast estimation of the impact of disorder.
关键词： machine learning,multiscale approach,organic semiconductors,charge transport,pentacene
更新于2025-09-04 15:30:14
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A Cross-linked Conjugated Polymer Photosensitizer Enables Efficient Sunlight-induced Photooxidation
摘要： Photooxidation under sunlight has great potentials in organic synthesis, bacterial killing, organic waste treatment, etc. Photosensitizers (PSs) often play a very important role in this process. High 1O2 generation efficiency and excellent photostability under sunlight, as well as easy recyclability are ideal properties for PSs used for photooxidation, which are not easy to achieve simultaneously. Herein, a pure organic porous conjugated polymer PS of CPTF was designed and synthesized to show great photostability, large specific surface area and high 1O2 generation efficiency under sunlight for photooxidation in different applications. Taking the oxidation of aromatic aldehyde to aromatic acid as an example, the PS catalyst shows excellent recyclability, which enables solvent-free reactions in high yields both under direct sunlight and simulated AM1.5G irradiation. In addition, the successful application of CPTF in bacterial killing and organic waste decomposition under simulated AM1.5G irradiation indicates the potential of CPTF in sunlight-induced waste water treatment.
关键词： photooxidation,singlet oxygen,photosensitizers,sunlight-induced organic synthesis,sunlight-induced wastewater treatment
更新于2025-09-04 15:30:14
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Impact of Low‐Frequency Vibrations on Charge Transport in High‐Mobility Organic Semiconductors
摘要： Despite decades of intensive studies of charge transport in organic semiconductors (OSs), understanding of mechanisms underpinning efficient charge transport in them remains elusive. Recently, it has been suggested that low-frequency (LF) vibrations are a limiting factor of charge transport in high-mobility OSs. Nevertheless, the relationship between the molecular structure, crystal packing, LF vibrations, and charge transport is still obscured. This hinders the focused search of high-mobility OSs so that researchers rely mainly on trial-and-error method. This review presents theoretical and experimental approaches to studying the LF vibrations and their role in charge transport with a focus on recent results. It is anticipated that tight cooperation between experimentalists and theorists will yield an advanced understanding of LF vibrations in OSs and their impact on charge transport. This will guide the design of novel high-mobility organic semiconductors for organic electronics.
关键词： structure–property relationship,organic electronics,Raman spectroscopy,electron–phonon interaction,charge mobility
更新于2025-09-04 15:30:14
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Multiple Resistive Switching Behaviours of CH3NH3PbI3 Perovskite film with Different Metal Electrodes
摘要： The utilization of defects in organic-inorganic hybrid perovskite materials such as CH3NH3PbI3 is beneficial for memory applications. In this work, a simple CH3NH3PbI3 memory device with various commonly used electrodes such as aluminium (Al), silver (Ag), and gold (Au) yielded different switching behaviours. Using Al in ITO/CH3NH3PbI3/Al device reveals Resistive Random Access Memory (ReRAM) behaviour with a SET voltage of 4.5 V and can be RESET by applying a negative sweep voltage above 1.3 V due to the formation of iodide vacancy filament. Interestingly, by using Ag and Au cathodes to replace Al, yielded Write-Once-Read-Many (WORM) resistive switching characteristics. The conversion process from OFF to ON occur at around 4.7 V and 4.0 V for Ag and Au, respectively. The “shorting effect” remains even though a reverse voltage was applied indicating data retention. These fabricated devices could contribute to further understanding of selecting the right electrodes and open up new possibility of studies in the direction of resistive switching memory applications.
关键词： organic-inorganic perovskite,resistive switching,filamentary conduction,charge trapping
更新于2025-09-04 15:30:14
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Toxicity effects of nickel electroplating effluents treated by photoelectrooxidation in the industries of the Sinos River Basin
摘要： The Sinos river Basin is an industrial region with many tanneries and electroplating plants in southern Brazil. The wastewater generated by electroplating contains high loads of salts and metals that have to be treated before discharge. After conventional treatment, this study applied an advanced oxidative process to degrade organic additives in the electroplating bright nickel baths effluent. Synthetic rinsing water was submitted to physical-chemical coagulation for nickel removal. The sample was submitted to ecotoxicity tests, and the effluent was treated by photoelectrooxidation (PEO). The effects of current density and treatment time were evaluated. The concentration of total organic carbon (TOC) was 38% lower. The toxicity tests of the effluent treated using PEO revealed that the organic additives were partially degraded and the concentration that is toxic for test organisms was reduced.
关键词： toxicity,nickel plating effluent,photoelectrooxidation,organic additives
更新于2025-09-04 15:30:14
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Heterometallic Organic Frameworks Built from Trinuclear Indium and Cuprous Halide Clusters: Ligand-Oriented Assemblies and Iodine Adsorption Behavior
摘要： Two novel heterometallic organic frameworks built from trinuclear indium and cuprous halide clusters, [(In3O)2(Cu2I2)3(ina)12(H2O)6](NO3)2·7DMA·10H2O (1) and [NH2(CH3)2][In3(OH)2(H2O)2(ina)8(Cu4I4)2]·5DMA·8H2O (2), where Hina = isonicotinic acid, have been successfully constructed with the orientation of the ina ligand. 1 shows a fascinating highly porous honeycomb-like 3D cationic framework with a trigonal-bipyramid-type cage based on a planar [In3O(CO2)6]+ trimer and a rhombohedral Cu2I2 cluster. Comparably, 2 displays a 3D negative network with irregular hexagonal channels constructed from a [In3(OH)2(CO2)8]? trimer and a cubane-like Cu4I4 cluster. Especially, 1 displays a reversible I2 adsorption/release performance with high adsorption capacity, whose mechanism has been disclosed by theoretical simulation. Also, the green/red emission of 2 stems from iodocuprate centers with quenched indium-centered emission.
关键词： I2 adsorption,cuprous halide clusters,luminescence properties,heterometallic organic frameworks,trinuclear indium
更新于2025-09-04 15:30:14
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Highly Efficient Fluorescent Organic Light-Emitting Devices Using a Luminescent Radical as the Sensitizer
摘要： In traditional fluorescent organic light-emitting diodes (OLEDs), the upper limit of internal quantum efficiency (IQE) is only 25% because 75 % triplet excitons created on the fluorescent dyes are non-luminous. Here, luminescent radicals are proposed as the sensitizer. Under ideal conditions, electrons and holes firstly recombine on the sensitizer molecule to create doublet excitons, then through energy transfer to generate singlet excitons on the fluorescent dye, finally via radiative decay to emit light. The upper limit of IQE can theoretically reach 100%. As an example, the maximum external quantum efficiency (EQE) of a fluorescent OLED sensitized by a luminescent radical, TTM-1Cz, has reached 8.1%, which is much higher than the upper limit of EQE of traditional fluorensenct OLEDs. Our results suggest a new route to realize highly efficient fluorescent OLEDs.
关键词： organic light-emitting device,doublet,luminescent radical,sensitize,deep-red
更新于2025-09-04 15:30:14
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Scalable Synthesis of Naphthothiophene and Benzodithiophene Scaffolds as π-Conjugated Synthons for Organic Materials
摘要： The synthesis on a gram-scale and the full characterization of naphtho[1,2-b]thiophene and benzo[1,2-b:6,5-b']dithiophene 4-carboxylate esters bearing 2-octyldodecyl side chains, and their stannylated and brominated derivatives, suitable for their insertion into π-conjugated polymers is described. The fully soluble and processable synthons are obtained through a cascade sequence of reactions, namely direct arylation and cross aldol condensation, which create an effective pathway for the annulation and π-extension of suitable, commercially available reagents. The newly reported synthesis are compared, whenever possible, using ‘green chemistry metrics’ with literature synthesis, showing dramatic improvements.
关键词： cross aldol condensation,annulation,heterocycles,organic materials,direct arylation
更新于2025-09-04 15:30:14