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Synthesis, characterization and comparative studies of nonlinear optical chromophores with rod-like, Y-shaped and X-shaped configurations
摘要： A series of highly polarizable nonlinear optical (NLO) chromophores ZJ1-4 with three different configurations, including rod-like, Y-shaped and X-shaped configurations, have been synthesized with facile routes and systematically studied. The resulted chromophores exhibited excellent thermal stabilities. The relationship between molecular configuration and NLO activity was analyzed from the theoretical calculation and experiment. The molecular dipole moment of chromophore ZJ4 was enhanced by X-shaped structure with two acceptors. Meanwhile, the tendency of forming anti-parallel interactions could be inhibited by disk-like molecular configuration with larger steric hindrance. ZJ4 exhibits the largest EO activity of 103 pm/V, and both of molecular and material NLO properties are improved for the chromophore ZJ4 with the X-shaped configuration compared with corresponding benchmark chromophore ZJ1 with rod-like molecular structure.
关键词： shape,nonlinear optic,electro-optic,structure-property relationship,chromophores
更新于2025-09-23 15:23:52
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Data-driven and probabilistic learning of the process-structure-property relationship in solution-grown tellurene for optimized nanomanufacturing of high-performance nanoelectronics
摘要： Two-dimensional (2-D) semiconductors have been intensely explored as alternative channel materials for future generation ultra-scaled transistor technology [1–8]. However, significant roadblocks (e.g., poor carrier mobilities [9–11], instability [4,5,10], and vague potential in scaling-up [10,12–15]) exist that prevent the realization of the current state-of-the-art 2-D materials’ potential for energy-efficient electronics. The emergent solution-grown tellurene exhibits attractive attributes, e.g., high room-temperature mobility, large on-state current density, air-stability, and tunable material properties through a low-cost, scalable process, to tackle these challenges [16]. Nevertheless, the fundamental manufacturing science of the hydrothermal processing for tellurene remains elusive. Here, we report on the first systematic, data-driven learning of the process-structure-property relationship in solution-grown tellurene, revealing the process factors’ effects on tellurene’s production yield, dimensions, and transistor-relevant properties, through a holistic approach integrating both the experimental explorations and data analytics. We further demonstrate the application of such fundamental knowledge for developing tellurene transistors with optimized and reliable performance, which can enable the cost-effective realization of high-speed, energy-efficient electronics.
关键词： Process-structure-property relationship,2-D materials,Energy-efficient electronics,Nanomanufacturing,Tellurene,Data-driven learning
更新于2025-09-23 15:23:52
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Optically transparent, organosoluble poly(ether-amide)s bearing triptycene unit; synthesis and characterization
摘要： Aromatic polyamides are famous high performance polymeric materials for their excellent thermal, mechanical, electrical properties, which now a days became a dominant platform for modern polymer chemistry area. Triptycene unit like structures in polymer directly affects the physiochemical properties of polymer, thus polyamides especially with triptycene unit in their backbone with aryl ether linkage imparts combination of properties such as better solubility, melts processing characteristics, and better thermal stability in contrast with those of polymers without an aryl-ether linkageNew triptycene-containing bis(ether amine), 1,4-bis(4-aminophenoxy), 2, 3-benzotriptycene (4a) was synthesized from nucleophilic displacement reactions of P-fluoronitrobenzene with 1,4-dihydroxytriptycene, followed by reduction, and elucidated by FTIR, 1 H, 13 C NMR spectroscopy and HRMS. A series of new polyamides containing pendant triptycene group and flexibilizing ether linkages was synthesized by polycondensation of diamine with commercially available aromatic diacischlorides viz., terephthalylchloride (TPC), isophthalylchloride (IPC) and varying molar mixture of TPC and IPC accordingly. Synthesized Poly(ether-amide)s were found soluble in common organic solvents such as chloroform, dichloromethane, tetrahydrofuran, DMF, DMAc, DMSO also could be cast into excellent transperent thin films. Inherent viscosities of polyamides were in the range 0.44–0.57 dL/g. Polyamides exhibited initial decomposition temperature (Ti), glass transition temperatures (Tg) and temperature at 10% wt loss (t10), which was determined by TGA were noted in the range 212 (cid:1)C–305 (cid:1)C, 295 (cid:1)C –309 (cid:1)C and 587 (cid:1)C–631 (cid:1)C respectively with 24%–54% char yeild at 900 (cid:1)C under nitrogen atmosphere, indicating its better thermal stability and moderate glass transition temperature.
关键词： inherent viscosity,optical property,Polyamides,triptycene unit,thermal analysis,structure-property relationship
更新于2025-09-23 15:21:21
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Direct printing of performance tunable strain sensor via nanoparticle laser patterning process
摘要： Flexible electronics are attractive because of flexibility and portability. The circuits are printed on flexible substrates, which are delicate and heat-sensitive. Traditional photolithography, which uses high temperatures and corrosive chemicals, easily causes damages in flexible substrates. Here, we develop a low-cost nanoparticle based laser patterning process for fabrication of flexible electronics. Nanoparticles are sintered using a low-power laser as they are selectively deposited. Copper and silver particles were successfully deposited on paper and polyethylene terephthalate substrates. The effects of process parameters on deposition performance were studied to understand the process-structure–property relationship. The thermal effects of the laser on film morphology were observed. The sensitivities of the electrical properties with respect to the porosities at different laser power densities were analysed. With different laser energy levels, the process allows for selective deposition, properties control of printed patterns, and flexible substrate cutting. The fabrications of strain sensor and kirigami electronics were demonstrated.
关键词： strain sensor,electrical properties,hybrid manufacturing,Nanoparticle deposition,flexible electronics,process-structure–property relationship
更新于2025-09-23 15:19:57
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A quantitative structure–property study of reorganization energy for known p-type organic semiconductors
摘要： Intramolecular reorganization energy (RE), which quantifies the electron-phonon coupling strength, is an important charge transport parameter for the theoretical characterization of molecular organic semiconductors (OSCs). On a small scale, the accurate calculation of the RE is trivial; however, for large-scale screening, faster approaches are desirable. We investigate the structure–property relations and present a quantitative structure–property relationship study to facilitate the computation of RE from molecular structure. To this end, we generated a compound set of 171, which was derived from known p-type OSCs built from moieties such as acenes, thiophenes, and pentalenes. We show that simple structural descriptors such as the number of atoms, rings or rotatable bonds only weakly correlate with the RE. On the other hand, we show that regression models based on a more comprehensive representation of the molecules such as SMILES-based molecular signatures and geometry-based molecular transforms can predict the RE with a coefficient of determination of 0.7 and a mean absolute error of 40 meV in the library, in which the RE ranges from 76 to 480 meV. Our analysis indicates that a more extensive compound set for training is necessary for more predictive models.
关键词： molecular signatures,molecular transforms,reorganization energy,organic semiconductors,quantitative structure–property relationship
更新于2025-09-19 17:15:36
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Structure and property relationship of methoxy substituted novel organic crystals for photonic applications
摘要： In the present work, a promising non-centrosymmetric chalcone derivative 3-(2, 4, 6-trimethoxyphenyl)-1-(thiophen-2-yl)-prop-2-en-1-one (2TM) was investigated to define their potential for photonic applications through various characterization techniques. Therefore 2TM has been synthesized and single crystals have been grown using slow evaporation solution growth technique. The UV–Vis-NIR spectrum reveals the transparency of the crystal for the entire visible region. The thermal stability and phase transition of the compound was studied by thermo gravimetric and differential thermal analysis and found to be stable up to 132 °C. For structural conformation, the Fourier transform infrared spectral tests were performed on 2TM. For nonlinear optical studies of the third order, the Z-scan experiment was conducted. The material had reverse saturation absorption and self-defocusing properties and therefore, 2TM showed strong nonlinear absorption coefficients and optical limiting behavior, under continuous wave diode-pumped solid state laser. Second harmonic generation efficiency of 2TM crystal is 1.12 times the urea efficiency. The single crystal x-ray diffraction studies of the crystal showed that the crystal system of 2TM is orthorhombic with space group P n a 21. The structural and property relationship studies are carried out for the methoxy substituted organic crystals. Thus, the reported crystal can be used for photonic applications due to its excellent optical properties.
关键词： Single crystal,Chalcones,Z-scan,Second harmonic generation,Structure–property relationship
更新于2025-09-19 17:13:59
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Surface Capping Agents and Their Roles in Shape‐Controlled Synthesis of Colloidal Metal Nanocrystals
摘要： Controlling the shapes and related properties of colloidal metal nanocrystals are key to the realization of their vast applications. Surface capping agents, including neutral molecules, ionic species, macromolecules, and biomolecules, have been extensively used to control the evolution of seeds into nanocrystals with diverse but well-controlled shapes. Here we offer a comprehensive review of these agents, with a focus on the mechanistic understanding of their roles in guiding the shape evolution of metal nanocrystals. We begin with a brief introduction to the early history of capping agents in electroplating and bulk crystal growth, followed by discussion of how they affect the thermodynamics and kinetics involved in a synthesis of metal nanocrystals. We then present representative examples involving both experimental and computational studies to highlight the various capping agents, including their binding selectivity, molecular-level interaction with a metal surface, and impacts on the growth of metal nanocrystals. We also showcase progress in leveraging capping agents to generate nanocrystals with complex structures and/or enhance their catalytic properties. Finally, we discuss various strategies for the exchange or removal of capping agents, together with perspectives on future directions.
关键词： shape control,structure-property relationship,crystal growth,metal nanocrystal,Capping agent
更新于2025-09-11 14:15:04
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Relationship between structure/properties of vapour deposited PEDOT and sensitivity to passive nitrate doping
摘要： The ability to sense and monitor aspects of a process or environment is becoming of utmost importance as digital technology integrates into our daily lives. This is true for agriculture where knowledge of real time levels of fertiliser in soil is empowering farmers. Such sensing and monitoring requires understanding of the structure-property-performance relationships of specific materials. In this study this relationship for the conducting polymer poly(3,4-ethylenedioxythiophene), PEDOT, and its passive doping with nitrate (NO3) is explored. The highly ordered structure of vapour deposited PEDOT doped with tosylate (Tos) is commensurate with high doping levels. In turn this correlates with the nitrate doping level in PEDOT-Tos/NO3 being sensitive to NO3 concentration in the surrounding solution. Such an understanding has impact for potentially designing other conducting polymers for ion sensing applications.
关键词： Structure-property relationship,Agriculture,Ion selective material,Nitrate,Conducting polymer
更新于2025-09-10 09:29:36
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Electron-phonon anharmonicity and low thermal conductivity in phosphorous chalcogenide ferroelectrics
摘要： The dependence of thermal conductivity with temperature has been studied for Sn(Pb)2P2S(Se)6 ferroelectrics-semiconductors, showing an ultra-low (0.5 W/m K) thermal conductivity above 250 K and the possibility to tune it at lower temperatures playing with the dopant concentration. This behavior has been explained taking into account the combination of different physical mechanisms: hopping heat conductivity in a lattice with strong electron-phonon anharmonicity linked to the stereoactivity of tin and lead cations electron lone pairs together with valence fluctuations in P2S(Se)6 groups. Besides, the presence of an incommensurate phase in the more covalent compounds, the location of tricritical points near 250 K and the peculiarities of the chemical bonding have all been correlated with the experimental behavior observed.
关键词： Ferroelectricity,Bonding,Thermal Conductivity,Structure–Property Relationship,Temperature Dependence
更新于2025-09-09 09:28:46
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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