A5013076223- Conducting polymers and applications
- Crystallization and Solubility Studies
- Machine Learning in Materials Science
- X-ray Diffraction in Crystallography
- Computational Drug Discovery Methods
- Organic Electronics and Photovoltaics
- Perovskite Materials and Applications
- Advanced Battery Materials and Technologies
- Organic Light-Emitting Diodes Research
- Fuel Cells and Related Materials
- Molecular Junctions and Nanostructures
- Various Chemistry Research Topics
- Synthesis and properties of polymers
- Advancements in Battery Materials
- Organic and Molecular Conductors Research
- Protein Structure and Dynamics
- Catalysis and Oxidation Reactions
- 2D Materials and Applications
- Neonatal Respiratory Health Research
- Quantum Dots Synthesis And Properties
- Medical Imaging and Pathology Studies
- Analytical Chemistry and Chromatography
- Cancer Genomics and Diagnostics
- History and advancements in chemistry
- Covalent Organic Framework Applications
Purdue University West Lafayette
2018-2025
University of Notre Dame
2024-2025
Purdue University System
2024
California Institute of Technology
2015-2020
Northwestern University
2012-2017
Argonne National Laboratory
2012-2017
Northwest University
2014
The chemical variety present in the organic electronics literature has motivated us to investigate potential nonbonding interactions often incorporated into conformational "locking" schemes. We examine a of interactions, including oxygen-sulfur, nitrogen-sulfur, and fluorine-sulfur, using accurate quantum-chemical wave function methods noncovalent interaction (NCI) analysis on selection high-performing conjugated polymers small molecules found literature. In addition, we evaluate set...
Moving charges with radicals Conducting polymers usually contain backbones multiple bonds. After chemical doping to remove some of the electrons, charge carriers can move freely. These conjugated also make rigid and hard process. Joo et al. synthesized a redox-active, nonconjugated radical polymer that exhibited high conductivity (see Perspective by Lutkenhaus). The has low glass transition temperature, allowing it form intermolecular percolation networks for electrons. Science , this issue...
Natural photosynthetic complexes accomplish the rapid conversion of photoexcitations into spatially separated electrons and holes through precise hierarchical ordering chromophores redox centers. In contrast, organic photovoltaic (OPV) cells are poorly ordered, utilize only two different chemical potentials, same materials that absorb light must also transport charge; yet, some OPV blends achieve near-perfect quantum efficiency. Here we perform electronic structure calculations on large...
With the abundant variety and increasing chemical complexity of conjugated polymers proliferating field organic semiconductors, it has become increasingly important to correlate polymer molecular structure with its mesoscale conformational morphological attributes. For instance, is unknown which combinations moieties periodicities predictably produce ordering. Interestingly, not all ordered morphologies result in efficient devices. In this work we have parametrized accurate classical...
Working toward fluoride batteries Owing to the low atomic weight of fluorine, rechargeable fluoride-based could offer very high energy density. However, current need operate at temperatures that are required for molten salt electrolytes. Davis et al. push can room temperature, through two advances. One is development a room-temperature liquid electrolyte based on stable tetraalkylammonium salt–fluorinated ether combination. The second copper–lanthanum trifluoride core-shell cathode material...
Understanding the mechanisms of lithium-ion transport in polymers is crucial for design polymer electrolytes. We combine modular synthesis, electrochemical characterization, and molecular simulation to investigate a new family polyester-based poly(ethylene oxide) (PEO). Theoretical predictions glass-transition temperatures ionic conductivities agree well with experimental measurements. Interestingly, both experiments simulations indicate that conductivity PEO, relative polyesters, far higher...
Although high-temperature operation (i.e., beyond 150°C) is of great interest for many electronics applications, achieving stable carrier mobilities organic semiconductors at elevated temperatures fundamentally challenging. We report a general strategy to make thermally semiconducting polymer blends, composed interpenetrating semicrystalline conjugated polymers and high glass-transition temperature insulating matrices. When properly engineered, such blends display temperature-insensitive...
Abstract Electroluminescence efficiencies and stabilities of quasi-two-dimensional halide perovskites are restricted by the formation multiple-quantum-well structures with broad uncontrollable phase distributions. Here, we report a ligand design strategy to substantially suppress diffusion-limited disproportionation, thereby enabling better control. We demonstrate that extending π-conjugation length increasing cross-sectional area enables perovskite thin films dramatically suppressed ion...
Layered metal-halide perovskites, or two-dimensional can be synthesized in solution, and their optical electronic properties tuned by changing composition. We report a molecular templating method that restricted crystal growth along all crystallographic directions except for [110] promoted one-dimensional growth. Our approach is widely applicable to synthesize range of high-quality layered perovskite nanowires with large aspect ratios tunable organic-inorganic chemical compositions. These...
While the intense focus on energy level tuning in organic photovoltaic materials has afforded large gains device performance, we argue here that strategies based microstructural/morphological control are at least as promising any rational design strategy. In this work, a meta-analysis of ∼150 bulk heterojunction devices fabricated with different combinations is performed and reveals strong correlations between power conversion efficiency morphology-dominated properties (short-circuit...
Solid polymer electrolytes (SPE) have the potential to increase both energy density and stability of lithium-based batteries, but low Li-ion conductivity remains a barrier technological viability. SPEs are designed maximize diffusivity relative anion, while maintaining sufficient salt solubility. It is thus remarkable that polyethylene oxide (PEO), most widely used SPE, exhibits an order magnitude smaller than typical counter-ions, such as TFSI, at moderate concentrations. Here, we show...
Ternary organic photovoltaic donor:acceptor blend active materials composed of three distinct species possess remarkable advantages over neat semiconductors and binary blends. A blended semiconductor is a foreign concept for inorganic semiconductors, whereas electronically disparate can be mixed while mutually enhancing the properties each. This feature allows ternary to realize many tandem solar cells in single layer. As service our authors readers, this journal provides supporting...
We report on the synthesis of poly(diethylene oxide-alt-oxymethylene), P(2EO-MO), via cationic ring-opening polymerization cyclic ether monomer, 1,3,6-trioxocane. use a combined experimental and computational approach to study ion transport in electrolytes comprising mixtures P(2EO-MO) lithium bis(trifluoromethanesulfonyl) imide (LiTFSI) salt. Mixtures poly(ethylene oxide) (PEO) LiTFSI are used as baseline. The maximum ionic conductivities, σ, PEO at 90 °C 1.1 × 10–3 1.5 S/cm, respectively....
ConspectusIn the past two decades, organic materials have been extensively investigated by numerous research groups worldwide for implementation in photovoltaic (OPV) devices. The interest semiconductors is spurred their potential low cost and facile tunability, making OPV devices a potentially disruptive technology. To study operating mechanisms also to explore knowledge gap our general understanding of materials, because both time scales (femtosecond microsecond) length (nanometer...
Macromolecules that exhibit both electron transport and ionic mass (i.e., mixed conducting polymers) are ascendant with respect to emerging application spaces the elucidation of their fundamental physical principles. The unique coupling between two modes conduction puts these materials at center many next-generation organic electronic applications. molecular details this also epicenter outstanding questions about how function; monomer macromolecular chemistry dictates observable properties;...
Open-shell macromolecules (i.e., polymers containing radical sites either along their backbones or at the pendant of repeat units) have attracted significant attention owing to intriguing chemical and physical (e.g., redox, optoelectronic, magnetic) properties, they been proposed and/or implemented in a wide range potential applications energy storage devices, electronic systems, spintronic modules). These successes span multiple disciplines that from advanced macromolecular chemistry...
Abstract Existing reaction transition state (TS) databases are comparatively small and lack chemical diversity. Here, this data gap has been addressed using the concept of a graphically-defined model to comprehensively characterize space associated with C, H, O, N containing molecules up 10 heavy (non-hydrogen) atoms. The resulting dataset is composed 176,992 organic reactions possessing at least one validated TS, activation energy, heat reaction, reactant product geometries, frequencies,...
Perovskite solar cells (PSCs) have delivered a power conversion efficiency (PCE) of more than 25% and incorporating polymers as hole-transporting layers (HTLs) can further enhance the stability devices toward goal commercialization. Among various polymeric materials, poly(triaryl amine) (PTAA) is one promising HTL candidates with good stability; however, hydrophobicity PTAA causes problematic interfacial contact perovskite, limiting device performance. Using molecular side-chain engineering,...
A homologous series of [2]rotaxanes, in which cyclobis(paraquat-p-phenylene) (CBPQT4+) serves as the ring component, while dumbbell components all contain single 4,4′-bipyridinium (BIPY2+) units centrally located midst oligomethylene chains varying lengths, have been synthesized by taking advantage radical templation and copper-free azide–alkyne 1,3-dipolar cycloadditions formation their stoppers. Cyclic voltammetry, UV/vis spectroscopy, mass spectrometry reveal that BIPY•+ cations this...