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Pinboard highlights recent work published involving the simulation of NEXAFS spectra of polymers
The simulation and modeling of NEXAFS spectra for conjugated polymers is extremely useful in being able to pinpoint exactly which transitions are responsible for peaks observed in the spectra. Understanding these transitions has the potential to lead more efficient material design, significantly reducing the time it takes to screen potential candidates for organic solar cells.
Abstract: We present a series of ab initio calculations of the x-ray absorption cross section (XAS) of ice and liquid water at ambient conditions. Our results show that all available experimental data and theoretical results are consistent with the standard model of the liquid as comprising molecules with approximately four hydrogen bonds. Our simulations of ice XAS including the lowest lying excitonic state are in excellent agreement with experiment and those of a quasitetrahedral model of water are in reasonable agreement with recent measurements. Hence we propose that the standard, quasitetrahedral model of water, although approximate, represents a reasonably accurate description of the local structure of the liquid.
Pub.: 29 Jun '06, Pinned: 17 Nov '17
Abstract: We report the synthesis of a series of water-soluble anionic narrow band-gap conjugated polyelectrolytes with a varied density of the ionic functional groups. The charge density is modulated by incorporating the structural units with tetraethylene glycol (TEG) monomethyl ether side chains. These polymers are readily p-doped during dialysis in water. CPEs with TEG side chains exhibit tighter intermolecular packing in the solid state and higher electrical conductivity.
Pub.: 21 Oct '15, Pinned: 17 Nov '17
Abstract: An improved understanding of fundamental chemistry, electronic structure, morphology, and dynamics in polymers and soft materials requires advanced characterization techniques that are amenable to in situ and operando studies. Soft X-ray methods are especially useful in their ability to non-destructively provide information on specific materials or chemical moieties. Analysis of these experiments, which can be very dependent on X-ray energy and polarization, can quickly become complex. Complementary modeling and predictive capabilities are required to properly probe these critical features. Here, we present relevant background on this emerging suite of techniques. We focus on how the combination of theory and experiment has been applied and can be further developed to drive our understanding of how these methods probe relevant chemistry, structure, and dynamics in soft materials.
Pub.: 04 Nov '16, Pinned: 17 Nov '17
Abstract: The electronic structure and molecular orientation of semiconducting polymers in thin films determine their ability to transport charge. Methods based on near-edge X-ray absorption fine structure (NEXAFS) spectroscopy can be used to probe both the electronic structure and microstructure of semiconducting polymers in both crystalline and amorphous films. However, it can be challenging to interpret NEXAFS spectra on the basis of experimental data alone, and accurate, predictive calculations are needed to complement experiments. Here, we show that first-principles density functional theory (DFT) can be used to model NEXAFS spectra of semiconducting polymers and to identify the nature of transitions in complicated NEXAFS spectra. Core-level X-ray absorption spectra of a set of semiconducting polymers were calculated using the excited electron and core-hole (XCH) approach based on constrained-occupancy DFT. A comparison of calculations on model oligomers and periodic structures with experimental data revealed the requirements for accurate prediction of NEXAFS spectra of both conjugated homopolymers and donor–acceptor polymers. The NEXAFS spectra predicted by the XCH approach were applied to study molecular orientation in donor–acceptor polymers using experimental spectra and revealed the complexity of using carbon edge spectra in systems with large monomeric units. The XCH approach has sufficient accuracy in predicting experimental NEXAFS spectra of polymers that it should be considered for design and analysis of measurements using soft X-ray techniques, such as resonant soft X-ray scattering and scanning transmission X-ray microscopy.
Pub.: 21 Apr '17, Pinned: 17 Nov '17
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