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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Direct Observation of Two-Step, Stratified Crystallization and Morphology in Conjugated Polymer Thin Films

A two-step stratified crystallization process has been directly observed during cooling of poly(3-hexylthiophene) (P3HT) thin films of thickness h = 20-250 nm: a thin (<20 nm) layer at the free surface crystallizes ~25 °C higher than the bulk crystallization temperature (T C,bulk ), whereas the rest of the film (i.e. the underlayer) crystallizes near T C,bulk . In-situ measurements of films with and without a free surface unequivocally ascribe the high-temperature crystallization to a surface-induced process, which correlates with the formation of large birefringent structures and highly oriented edge-on crystallites at the air–polymer interface. In contrast, crystallization of the bulk-like underlayer leads to mostly edge-on-oriented crystallites in thinner films and becomes increasingly isotropic in thicker films. For h < 20 nm, free-surface effects dominate and only high-temperature crystallization is observed. These results highlight the potential of melt crystallization to tailor morphology and orientation across thin film thickness for specific electronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding the Role of π-Conjugated Polymers as Binders in Enabling Designs for High-Energy/High-Rate Lithium Metal Batteries

Developing lithium-ion batteries with both high specific energy and high-power capability is a challenging task because of the necessity for meeting conflicting design requirements. We show that high-energy and high-rate capability can be achieved by using various π -conjugated p-dopable polymers as binders at the cathode and by lowering the mass fraction of all the inactive components of the cell. We report a lithium-metal battery that can deliver 320 Wh kg −1 at C/2 using a mass-efficient cell design. To this end, three conducting polymers with different ionic and electronic conductivities have been studied; dihexyl-substituted poly(3,4-propylenedioxythiophene) (PProDOT-Hx 2 ), poly(3-hexylthiophene) (P3HT), and a new Random Copolymer (Hex:OE)(80:20) PProDOT. These conducting polymers are compared against a conventional polymer binder, PVDF. We show that under the mass-efficient conditions required for achieving high specific energy and rate capability, the conducting polymers play a crucial role by providing electronic and ionic conductivity, protection against rapid growth of solid electrolyte interphase (SEI), and access to a large electrochemically active surface area. Thus, the use of conducting polymers with appropriate molecular structure as binders opens a viable pathway to maximizing the specific energy and rate capability of lithium-ion battery cathodes.

25 ENERGY STORAGE↗
DOE OSTI2026

Polarons are probes of the dynamic nanoscale environments found in electrochemically doped π-conjugated polymers

Charge carriers (i.e., polarons) in electrochemically doped organic (semi)conductors are proposed to be regulated by several physicochemical features, including the chemical compositions and structures of the π-conjugated frameworks of the semiconductor building blocks, the chemistry of the electrolyte (considering both the salt and solvent), multiscale and time-dependent morphology variations across the material as a function of electrochemical processes, and assorted permutations of these and other factors. To address these hypotheses, we investigate the energetic, optoelectronic, chemical, and local structural properties of negative polarons (radical anions) as a function of electrochemical doping in the donor–acceptor, π-conjugated redox copolymer P(NDI2OD-T2), also referred to as N2200. A critical finding is that there is not just “one type” of polaron in electrochemically doped P(NDI2OD-T2). Rather, an ensemble of polarons exists, with the polarons having optoelectronic signatures that are defined by their nanoscale environments. Importantly, the polaron optical signatures serve as local probes for how the operando electrochemical environments are dynamically working in concert to facilitate charge transport. Collectively, the distinctive and extensive integration of theory and measurement science presented here establishes a baseline for the roles that semiconductor and electrolyte chemistries and dynamic structural features have on polarons in electrochemically doped organic semiconductors and how these factors influence the energetics and rates of polaron transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Stereogenic-at-silicon hybrid conjugated polymers

Stereoregularity in carbon-based polymers impacts critical physical properties such as crystallinity, but achieving comparable precision in polysilanes remains challenging. Herein, we report the synthesis of hybrid σ,π-conjugated polysilanes with defined stereoregularity, derived from cis- and trans-cyclosilane building blocks. Using Kumada polycondensation, we accessed a series of atactic, trans-enriched, and cis-enriched polysilanes, enabling a systematic investigation of how tacticity influences thermal and optical properties. Differential scanning calorimetry revealed distinct glass transition behaviors for stereoregular polymers compared to their atactic counterpart, and UV-vis spectroscopy demonstrated enhanced spectral resolution upon annealing of stereoregular films. A linear silane-based analog further underscored the structural impact of cyclic stereogenic units. These findings highlight how stereochemical precision in silicon-containing backbones can modulate macromolecular properties, opening avenues for the rational design of stereoregular polysilanes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synergistic Use of Pyridine and Selenophene in a Diketopyrrolopyrrole‐Based Conjugated Polymer Enhances the Electron Mobility in Organic Transistors

Abstract To achieve semiconducting materials with high electron mobility in organic field‐effect transistors (OFETs), low‐lying energy levels (the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)) and favorable molecular packing and ordering are two crucial factors. Here, it is reported that the incorporation of pyridine and selenophene into the backbone of a diketopyrrolopyrrole (DPP)‐based copolymer produces a high‐electron‐mobility semiconductor, PDPPy‐Se. Compared with analogous polymers based on other DPP derivatives and selenophene, PDPPy‐Se features a lower LUMO that can decrease the electron transfer barrier for more effective electron injection, and simultaneously a lower HOMO that, however, can increase the hole transfer barrier to suppress the hole injection. Combined with thermal annealing at 240 °C for thin film morphology optimization to achieve large‐scale crystallite domains with tight molecular packing for effective charge transport along the conducting channel, OFET devices fabricated with PDPPy‐Se exhibit an n‐type‐dominant performance with an electron mobility (μ e ) as high as 2.22 cm 2 V −1 s −1 and a hole/electron mobility ratio (μ h /μ e ) of 0.26. Overall, this study demonstrates a simple yet effective approach to boost the electron mobility in organic transistors by synergistic use of pyridine and selenophene in the backbone of a DPP‐based copolymer.

Liu, Qian↗
DOE OSTI2024

A Pyrrole Modified 3,4‐Propylenedioxythiophene Conjugated Polymer as Hole Transport Layer for Efficient and Stable Perovskite Solar Cells

Despite the outstanding electric properties and cost-effectiveness of poly(3,4-ethylenedioxythiophene) (PEDOT) and its derivatives, their performance as hole transport layer (HTL) materials in conventional perovskite solar cells (PSCs) has lagged behind that of widely used spirobifluorene-based molecules or poly(triaryl amine). This gap is mainly from their poor solubility and energy alignment mismatch. In this work, the design and synthesis of a pyrrole-modified HTL (PPr) based on 3,4-propylenedioxythiophene (ProDOT) are presented for efficient and stable PSCs. As a result of the superior defects passivation ability, excellent contact with perovskite, enhanced hole extraction, and high hydrophobicity, the unencapsulated PPr-based PSCs showed the peak PCE of 21.49% and outstanding moisture stability (over 4000 h). This work highlights the potential application of ProDOT-based materials as HTL for PSCs and underscores the importance of the rational design of PEDOT and its derivatives.

14 SOLAR ENERGY↗