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At least 55 records · Page 3

Impact of Molecular Design on Degradation Lifetimes of Degradable Imine-Based Semiconducting Polymers

Transient electronics are a rapidly emerging field due to their potential applications in the environment and human health. Recently, a few studies have incorporated acid-labile imine bonds into polymer semiconductors to impart transience; however, understanding of the structure–degradation property relationships of these polymers is limited. In this work, we systematically design and characterize a series of fully degradable diketopyrrolopyrrole-based polymers with engineered sidechains to investigate the impact of several molecular design parameters on the degradation lifetimes of these polymers. By monitoring degradation kinetics via ultraviolet–visible spectroscopy, we reveal that polymer degradation in solution is aggregation-dependent based on the branching point and M n , with accelerated degradation rates facilitated by decreasing aggregation. Additionally, increasing the hydrophilicity of the polymers promotes water diffusion and therefore acid hydrolysis of the imine bonds along the polymer backbone. The aggregation properties and degradation lifetimes of these polymers rely heavily on solvent, with polymers in chlorobenzene taking six times as long to degrade as in chloroform. We develop a new method for quantifying the degradation of polymers in the thin film and observe that similar factors and considerations (e.g., interchain order, crystallite size, and hydrophilicity) used for designing high-performance semiconductors impact the degradation of imine-based polymer semiconductors. We found that terpolymerization serves as an attractive approach for achieving degradable semiconductors with both good charge transport and tuned degradation properties. This study provides crucial principles for the molecular design of degradable semiconducting polymers, and we anticipate that these findings will expedite progress toward transient electronics with controlled lifetimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chain rigidity controlled aggregation ability and solid-state microstructures for efficient stretchable conjugated polymer films

Stretchable conjugated polymer films with good electrical performance under mechanical deformation are highly desirable for soft electronics. However, the mechanical and electrical properties of these films, particularly in conjugated polymer:elastomer blends, are not fully understood at molecular level. Here, this study explores the relationships among molecular structure, aggregation ability, film microstructure, and the electrical/mechanical properties of three diketopyrrolopyrrole-based conjugated polymers (P1, P2, P3) with decreasing backbone rigidity and their corresponding polymer:elastomer blends. The most flexible polymer P3 shows strong aggregation, which forms highly crystalline fibers to produce fragile neat film and produces large isolated crystallites restricting charge transport in blend film. As chain rigidity increases, the P1 and P2 polymers show weaker aggregation, and produce smaller crystallites in neat films with enhanced ductility. P1 and P2 based blend films display nanocrystallites polymer networks with dispersed elastomer domains. As a result, we achieved near-constant charge mobility before and after stretching under 50 % strain for P2-based blend films with well-controlled pathways for both charge transport and energy dissipation. This study demonstrates the critical role of backbone rigidity in regulating the properties of stretchable conjugated polymer films, paving the way for more reliable and deformable materials in soft electronics.

36 MATERIALS SCIENCE↗

Variable-Temperature Scattering and Spectroscopy Characterizations for Temperature-Dependent Solution Assembly of PffBT4T-Based Conjugated Polymers

The solution structure of conjugated polymers (CPs) from which the films are cast is critical for tailoring the thin-film morphology thus device performance. Here, we used multimodal variable-temperature scattering and spectroscopy tools to fully quantify the solution assembly of poly[(5,6-difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3'''-dialkyl-2,2';5',2'';5'',2'''-quaterthiophen-5,5'''-diyl)] (PffBT4T) polymers with varying side-chain lengths at different assembly temperatures. The conformational and aggregation behaviors for PffBT4T-based CPs were found to be very sensitive to both temperature and side chain length using ultraviolet–visible (UV–vis) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, dynamic light scattering (DLS), and small-angle neutron scattering (SANS). We found that with slightly increasing side chain length from 2-octyldodecyl (C8C12) to 2-nonyltridecyl (C9C13), PffBT4T-based CPs show a significant decrease in aggregation-to-dissolved chain transition temperature (10 °C), degree of aggregation, enthalpy change of aggregation, and size of the aggregates in solution. At room temperature, PffBT4T polymer strongly aggregated to form fabric structure with the film thickness of a few nanometers in thickness and hundreds of nanometers in length, as probed by atomic force microscopy (AFM), transmission electronic microscopy (TEM), and dynamic light scattering (DLS). At the elevated temperature above the aggregation-to-dissolved chain transition temperature, PffBT4T is fully dissolved and adopts a semiflexible coil conformation with the persistence length of 3.1 nm for PffBT4T-C8C12 and a slightly increased persistence length of 3.4 nm for PffBT4T-C9C13, according to temperature-dependent SANS measurements. Longer side chains of PffBT4T-C9C13 also lead to less aggregation enthalpy gain compared with PffBT4T-C8C12. This work provides a solution structure manipulating strategy of CPs and thus will inspire the molecular design and processing protocols of CPs toward higher performance electronic devices.

36 MATERIALS SCIENCE↗

Dynamic Interfacial Design in Adaptive Hybrid Materials Enables Reversible and Tunable Mechano-Optic Smart Responses

Next-generation polymeric materials are shifting toward adaptive and interactive behaviors of living systems; however, designing materials that can reversibly modulate optical properties under mechanical deformation while maintaining mechanical robustness remains a key challenge. Here, we report a mechanically robust vitrimer-based adaptive hybrid material (AHM) that exhibits a stretch-induced reversible transparency-to-opacity transition, enabled by the integration of dynamic interactions at the polymer–silica nanoparticle interface and controlled nanoparticle self-assembly. The AHM combines boronic ester–functionalized polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene (S-Bpin) with diol-functionalized silica nanoparticles (diol-SiNPs) to form a hybrid network hosting both dynamic boronic ester and hydrogen-bonding interactions. These reversible linkages facilitate controlled nanoparticle self-assembly and enable strain-induced nanoparticle alignment/aggregation. Upon stretching, SiNP-rich domains align and aggregate within the polymer matrix, while local modulus mismatch between stiff aggregated SiNP/borylated-styrene-rich regions and the softer elastomeric midblock induces surface microwrinkle formation. These internal aggregates and surface wrinkles cooperatively enhance light scattering, producing the opaque state under strain. Furthermore, the tailored AHM exhibits high toughness, thermomechanical stability, reprocessability, and programmable shape-memory behavior. This work presents a dynamic interfacial design strategy for mechanically robust, optically reconfigurable, and reusable soft materials for adaptive optics, smart windows, sensing, soft robotics, and circular smart-material platforms.

adaptive hybrid materials↗

Tuning Conjugated Polymer Chain Packing for Stretchable Semiconductors

We report in order to apply polymer semiconductors to stretchable electronics, they need to be easily deformed under strain without being damaged. A small number of conjugated polymers, typically with semicrystalline packing structures, have been reported to exhibit mechanical stretchability. Herein, a method is reported to modify polymer semiconductor packing-structure using a molecular additive, dioctyl phthalate (DOP), which is found to act as a molecular spacer, to be inserted between the amorphous chain networks and disrupt the crystalline packing. As a result, large-crystal growth is suppressed while short-range aggregations of conjugated polymers are promoted, which leads to an improved mechanical stretchability without affecting charge-carrier transport. Due to the reduced conjugated polymer intermolecular interactions, strain-induced chain alignment and crystallization are observed. By adding DOP to a well-known conjugated polymer, poly[2,5-bis(4-decyltetradecyl)pyrrolo[3,4-c]pyrrole-1,4-(2H,5H)-dione-(E)-1,2-di(2,2 '-bithiophen-5-yl)ethene] (DPPTVT), stretchable transistors are obtained with anisotropic charge-carrier mobilities under strain, and stable current output under strain up to 100%.

36 MATERIALS SCIENCE↗

On the Interplay between CT and Singlet Exciton Emission in Organic Solar Cells with Small Driving Force and Its Impact on Voltage Loss

The interplay between free charge carriers, charge transfer (CT) states and singlet excitons (S 1 ) determines the recombination pathway and the resulting open circuit voltage (V OC ) of organic solar cells. By combining a well-aggregated low bandgap polymer with different blend ratios of the fullerenes PCBM and ICBA, the energy of the CT state (E CT ) is varied by 130 meV while leaving the S 1 energy of the polymer (E S 1 ) unaffected. It is found that the polymer exciton dominates the radiative properties of the blend when approaches E CT , while the V OC remains limited by the non-radiative decay of the CT state. It is concluded that an increasing strength of the exciton in the optical spectra of organic solar cells will generally decrease the non-radiative voltage loss because it lowers the radiative V OC limit (V OC,rad ), but not because it is more emissive. The analysis further suggests that electronic coupling between the CT state and the S 1 will not improve the V OC , but rather reduce the V OC,rad . It is anticipated that only at very low CT state absorption combined with a fairly high CT radiative efficiency the solar cell benefit from the radiative properties of the singlet excitons.

14 SOLAR ENERGY↗

Local orientation of chains at crystal/amorphous interfaces buried in isotactic polypropylene thin films

A better understanding of the aggregation states of polymer chains in thin films is of pivotal importance for developing thin film polymer devices in addition to its inherent scientific interest. Here we report the preferential orientation of the crystalline lamellae for isotactic polypropylene (iPP) in spin-coated films by grazing incidence of wide-angle X-ray diffraction in conjunction with sum frequency generation vibrational spectroscopy, which provides information on the local conformation of chains at crystal/amorphous interfaces buried in a thin film. The crystalline orientation of iPP, which formed cross-hatched lamellae induced by lamellar branching, altered from a mixture of edge-on and face-on mother lamellae to preferential face-on mother lamellae with decreasing thickness. Here, the orientation of methyl groups at the crystal/amorphous interfaces in the interior region of the iPP films changed, accompanied by a change in the lamellar orientation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by In Situ Interfacial Polymerization

Molecularly organized nanocomposites of polymers and carbon nanotubes (CNTs) have great promise as high-performance materials; in particular, conformal deposition of polymers can control interfacial properties for mechanical load transfer, electrical or thermal transport, or electro/chemical transduction. However, controllability of polymer-CNT interaction remains a challenge with common processing methods that combine CNTs and polymers in melt or in solution, often leading to nonuniform polymer distribution and CNT aggregation. In this work, we demonstrate CNTs within net-shape sheets can be controllably coated with a conformal coating of meta-aramid by simultaneous capillary infiltration and interfacial polymerization. We determine that π-interaction between the polymer and CNTs results in chain alignment parallel to the CNT outer wall. Subsequent nucleation and growth of the precipitated aramid forms a smooth continuous layered sheath around the CNTs. These findings motivate future investigation of mechanical properties of the resulting composites, and adaptation of the in situ polymerization method to other substrates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Determining sulfur speciation in oxidatively crosslinked degradable polymers using sulfur K-edge X-ray absorption spectroscopy

A new family of water-degradable elastic polymers prepared by oxidative crosslinking of the parent polythionolactones shows promise in a broad range of applications, but the compositions of these materials elude conventional analytical methods. Here, in this work, we use sulfur K-edge X-ray absorption spectroscopy to quantify the amounts of thioether, disulfide, sulfone, sulfate ester, and thionoester in each polymer and to rule out the presence of several other functional groups, including sulfonate, thiosulfonate, sulfate, and sulfoxide. We rationalize this speciation as a function of linker flexibility in the context of sulfinyl cycloaddition reactions and propose a mechanism of aggregation for the oxidized polymers. Our results correlate with swelling ratios but not with porosity nor crosslink density measurements, demonstrating the importance of pairing mechanical and chemical techniques when characterizing heterogeneous organic polymers. Finally, we take advantage of the proximity of the gold M 4,5 -edges to the sulfur K-edge to analyze the binding and reactivity of Au(III) with the crosslinked polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Poly(vinyl alcohol) Hydrogels with Broad-Range Tunable Mechanical Properties via the Hofmeister Effect

Hydrogels, exhibiting wide applications in soft robotics, tissue engineering, implantable electronics, etc., often require sophisticately tailoring of the hydrogel mechanical properties to meet specific demands. For examples, soft robotics necessitates tough hydrogels; stem cell culturing demands various tissue-matching modulus; and neuron probes desire dynamically tunable modulus. Herein, a strategy to broadly alter the mechanical properties of hydrogels reversibly via tuning the aggregation states of the polymer chains by ions based on the Hofmeister effect is reported. An ultratough poly(vinyl alcohol) (PVA) hydrogel as an exemplary material (toughness 150 ± 20 MJ m -3 ), which surpasses synthetic polymers like poly(dimethylsiloxane), synthetic rubber, and natural spider silk is fabricated. With various ions, the hydrogel's various mechanical properties are continuously and reversibly in situ modulated over a large window: tensile strength from 50 ± 9 kPa to 15 ± 1 MPa, toughness from 0.0167 ± 0.003 to 150 ± 20 MJ m -3 , elongation from 300 ± 100% to 2100 ± 300%, and modulus from 24 ± 2 to 2500 ± 140 kPa. Importantly, the ions serve as gelation triggers and property modulators only, not necessarily required to remain in the gel, maintaining the high biocompatibility of PVA without excess ions. Overall, this strategy, enabling high mechanical performance and broad dynamic tunability, presents a universal platform for broad applications from biomedicine to wearable electronics.

36 MATERIALS SCIENCE↗

Vibronic exciton model for low bandgap donor–acceptor polymers

In this study, a vibronic exciton model is introduced to describe the excited state band structure and associated absorption spectra of low bandgap donor–acceptor conjugated polymers. The Hamiltonian is represented in a diabatic basis consisting of Frenkel-like donor and acceptor fragment excitations as well as charge-transfer (CT) excitations between neighboring fragments. States are coupled to each other through electron and hole transfer as well as Coulombically, through interacting fragment transition dipole moments. Local vibronic coupling involving the prominent aromatic-quinoidal vibrational mode, which is responsible for pronounced vibronic progressions in most conjugated oligomers and polymers, is also included. The DAD repeat unit is shown to behave like a J-aggregate trimer, driven by both the sizable in-phase electron and hole transfer integrals between donor and acceptor fragments as well as negative Coulomb coupling between donor and acceptor fragment excitations. The J-aggregate behavior is enhanced in the polymer limit through inter-repeat unit coupling, with the 0–0 vibronic peak significantly enhanced in the lowest-energy near-IR band. In addition, the radiative rate is enhanced by the number of coherently connected repeat units. The near-IR band is shown to possess roughly equal admixtures of CT and Frenkel-like excitations. Applications are made to the polymer PffBT4T-2DT, with the simulated absorption spectrum quantitatively capturing the salient features of the measured spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Polythiophene-based terpolymers with modulated aggregation behaviors for high-performance organic solar cells with 16.6% efficiency

Polythiophenes (PTs) are an attractive class of polymer donors (PDs) for organic solar cells (OSCs) owing to their relatively simple structures and scalable synthesis. Herein, a series of chlorinated thiazole-incorporated PT terpolymers are designed and high-performance OSCs with a power conversion efficiency (PCE) of 16.6% are demonstrated. By incorporating two different units, 3,3'-difluoro-2,2'-bithiophene (T2F2) and thieno[3,2-b]thiophene (TT), the aggregation properties of the terpolymers (PTz-FX; X = 0, 30, 50, 70, and 100, where X represents the mole percentage of T2F2 to total T2F2 +TT) are modulated. Among the PTz-FX series, PTz-F70 is found to be the optimal P D because its suitably tuned aggregation property leads to an optimized blend morphology with well-developed crystalline structures and donor–acceptor intermixed domains. The balanced morphology not only promotes charge generation/transport but also suppresses charge recombination in OSC devices. Thus, the PTz-F70-based OSCs achieve the highest PCE (16.6%), outperforming the OSCs based on PTz-FX with extremely strong (PTz-F100, PCE = 14.7%) or weak (PTz-F0, PCE = 12.0%) aggregation properties. The PCE of the PTz-F70-based OSCs is one of the highest performances among PT-based binary OSCs. Finally, this study highlights the importance of controlling the aggregation property of PTs for achieving high-performance PT-based OSCs.

14 SOLAR ENERGY↗

Effects of Salt Aggregation in Perfluoroether Electrolytes

Electrolytes comprised of polymers mixed with salts have great potential for enabling the use of Li metal anodes in batteries for increased safety. Ionic conductivity is one of the key performance metrics of these polymer electrolytes and achieving high room-temperature conductivity remains a challenge to date. For a bottom-up design of the polymer electrolytes, we must first understand how the structure of polyelectrolytes on a molecular level determines their properties. Here, we use classical molecular dynamics to study the solvation structure and ion diffusion in electrolytes composed of a short-chain perfluoroether with LiFSI or LiTFSI salts. Density functional theory is also used to provide some insights into the structures and energies of the salt interactions with the perfluoroether. We observe the formation of aggregates of salts in the fluorinated systems even at low salt concentrations. The fluorine-fluorine attraction in the solvent is the governing factor for creating the salt aggregates. The aggregates’ size and lifetime change with concentration and anion. These simulations provide an insight into the structure and dynamics of perfluoroether based electrolytes that can be used to improve Li-ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fluorescent aggregate structure revealed in bisphenol F epoxy thermoset

Bisphenol F (BPF) epoxy resin is a prepolymer component of thermosets used in construction of reinforced carbon fiber composites (RCFC). The fluorescence of this resin can provide information about chemical and structural alterations of the thermoset from thermal or mechanical damage. While some work has investigated the fluorescence spectra of bisphenol A epoxy resin, a structural analog of BPF, none have studied BPF. The purpose of this study is to investigate the baseline fluorescence spectra of the BPF epoxy resin for features that could be utilized for monitoring damage and structural alterations. Bisphenol F epoxy resin was found to have two emission peaks with a broad peak centered at 410 nm and a sharp peak centered at 550 nm. The broad emission peak was identified as the fluorescence from BPF epoxy monomer while the sharp emission peak was found to be from an aggregate structure present in the epoxy resin. It is hypothesized that this structure is an H-aggregate based on the emission features and structural stability of the aggregate compared to the alternative J-aggregate which was determined via density functional theory calculations. The H-aggregate was found to persist into one of the cured thermoset formulations evaluated but was lost when exposed to elevated temperatures below thermal degradation of the thermoset. This loss of aggregate structure was due to polymer network rearrangement. This new fluorescence signature can be used as an indicator of polymer network rearrangement from thermal exposure which may alter the expected material performance and precede thermal degradation.

36 MATERIALS SCIENCE↗

High-fidelity topochemical polymerization in single crystals, polycrystals, and solution aggregates

Topochemical polymerization (TCP) emerges as a leading approach for synthesizing single crystalline polymers, but is traditionally restricted to transformations in solid-medium. The complexity in achieving single-crystal-to-single-crystal (SCSC) transformations due to lattice disparities and the untapped potential of performing TCP in a liquid medium with solid-state structural fidelity present unsolved challenges. Herein, by using X-rays as the primary means to overcome crystal disintegration, we reveal the details of SCSC transformation during the TCP of chiral azaquinodimethane (AQM) monomers through in situ crystallographic analysis while spotlighting a rare metastable crystalline phase. Complementary in situ investigations of powders and thin films provide critical insights into the side-chain dependent polymerization kinetics of solid-state reactions. Furthermore, we enable TCP of AQM monomers in a liquid medium via an antisolvent-reinforced aggregated state, yielding polymer nanofibers with high crystallinity akin to that of solid-state. This study testifies high structural precision of TCP performed in different states and media, offering critical insights into the synthesis of processable nanostructured polymers with desired structural integrity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗