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Supramolecular Design of Donor-Acceptor Complexes via Heteroatom Replacement towards Structure and Electrical Transporting Property Tailoring
摘要： A feasible strategy relies on using heteroatom replacement which is namely chemical modification to the organic compound. Here we present this design concept for donor-acceptor complexes, which involves introducing nitrogen atoms to the middle ring of donor molecules to promote short contacts and reduce steric effect of the mixed framework. These nitrogen modified complexes are able to possess shorter molecular distance besides the mixed stacking pathway, enlarged π–π interactions or even a scarce 1:2.5 molar ratio through extra acceptor insertion. As a result, the unique 1:2 complex with nitrogen atoms on the different sides demonstrated stable electron field-effect mobility performance, while the binary system with no nitrogen replacement or N atoms on the identical side displayed poor ambipolar properties. These results confirmed that the heteroatom replacement is a powerful molecular design tool to fine tune the molecular packing of organic donor-acceptor complexes and their corresponding electronic properties.
关键词： Theoretical Calculation,Electron Transport,Heteroatom Replacement,Supramolecular Design,Short Contacts,Stoichiometry Varying
更新于2025-09-23 15:19:57
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[IEEE 2019 34th Symposium on Microelectronics Technology and Devices (SBMicro) - Sao Paulo, Brazil (2019.8.26-2019.8.30)] 2019 34th Symposium on Microelectronics Technology and Devices (SBMicro) - Study on the Influence of the Luminescence Coupling in Dual Junction Solar Cells
摘要： The multijunction solar cell concept has proven to be a very efficient way of converting solar into electrical energy. Theoretical calculations using the detailed balance model aim in the optimization process of finding the best materials (in terms of bandgap energies) to compose the device junctions. However, along with other simplifications, such model applied to multijunction solar cells fails in considering one important physical effect: the luminescence coupling amongst the junctions. In this work, we present a method based on a self-consistent numerical approach for implementing the luminescence coupling in the detailed balance model applied to multijunction solar cells. We show results on the influence of the effect on the performance of different dual junction solar cells in which a coupling factor and the junction bandgap energies are varied. Therefore, we show that the main impact of the luminescence coupling is in the raise of the solar cell short circuit current, and consequently, their conversion efficiencies. Moreover, we highlight that the influence of the effect is more important for the bandgap energy combinations that would lead to low efficiencies. This is an important result towards the choice of materials by allowing more combinations to achieve high efficiencies.
关键词： Luminescence Coupling,Detailed Balanced Model,Theoretical Calculation,Multijunction Solar Cells
更新于2025-09-12 10:27:22
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Two highly selective and sensitive fluorescent imidazole derivatives design and application for 2,4,6-trinitrophenol detection
摘要： In this paper, two nanoparticle fluorescence sensors (L1 and L2) were designed and synthesized for the detection of 2,4,6-trinitrophenol (TNP) in water. Density functional theory (DFT) calculations were used to assist in designing sensors and explaining the detection mechanism. A further illustration of the fluorescence quenching mechanism was also studied by 1H NMR titration and UV-Vis absorption spectroscopy. The Job’s plot demonstrates the combined stoichiometry of the sensor and TNP. Both sensors show low detection limit apparently (0.17 and 0.49 μM), fast and highly selective fluorescence response to TNP compared to other nitro-compounds. Moreover, L1 and L2 were successfully applied for the determination of TNP in real water samples.
关键词： Theoretical calculation,2,4,6-trinitrophenol detection,Fluorescent sensor,Imidazole derivative,Mechanism study
更新于2025-09-10 09:29:36
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Four new luminescent-organic frameworks exhibiting highly sensing of nitroaromatics: an experimental and computational insight
摘要： Four new metal–organic frameworks (MOFs) namely {[Cd(L)(bpp)]·H2O}n (1), {[Zn(L)(bpp)]·H2O}n (2), {[Cd(L)(bpz)]·H2O}n (3), [Zn(L)(bib)(H2O)]n (4), (H2L = 1,4-bis(4-carboxylbenzyl)piperazine acid; bpp =1,3-bis(4-pyridyl)propane; bpz = 3,3′,5,5′-tetramethyl-4,4′-bipyrazole, bib = 1,4-bis(imidazol-1-yl)butane)) have been designed, synthesized and characterized. The MOFs 1 and 2 are isostructural and possess 4-connected dia topology with rare 8-fold interpenetrating network. In 3, the dianionic ligand L and bpz ligands link binuclear Cd(II) centres to generate a 2D layer framework with a double stranded chain. While in 4, the Zn(II) centres are bridged by L and bib ligands to furnish a 2D framework, which further generates a 3D supramolecular structure through the hydrogen bonding interactions formed between coordinated water molecules and carboxylate groups. The MOF 1 have been utilized as a possible luminescent sensor to detect nitroaromatic compounds (NACs). The results indicates that 1 showed good sensitivity towards p-nitrophenol (PNP) in comparison to other NACs by the decline in its luminescent intensity. The detection limit for PNP was found to be extremely low(1.27 ppm in solution) which represents one of the most efficient MOF-based sensors for PNP. The most plausible mechanism associated with sensing have been explained with the aid of theoretical calculations which indicated that a simultaneous electron/energy transfer phenomenon operating between 1 and NACs contributes toward the decline in the luminescence intensity
关键词： Nitroaromatic,Luminescence sensor,MOFs,Theoretical calculation
更新于2025-09-04 15:30:14