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The nature of interchain π-system contacts, and their relationship to hole transport, are elucidated for the high-mobility, noncrystalline conjugated polymer C16-IDTBT by the application of scanning tunneling microscopy, molecular dynamics, and quantum chemical calculations. The microstructure is shown to favor an unusual packing motif in which paired chains cross-over one another at near-perpendicular angles. By linking to mesoscale microstructural features, revealed by coarse-grained molecular dynamics and previous studies, and performing simulations of charge transport, it is demonstrated that the high mobility of C16-IDTBT can be explained by the promotion of a highly interconnected transport network, stemming from the adoption of perpendicular contacts at the nanoscale, in combination with fast intrachain transport. [ABSTRACT FROM AUTHOR]

Fiber-reinforced composites deliver lightweight but strong structures that are crucial in applications ranging from aerospace to the automotive industry. The advent of freeform injection molding has made the manufacturing of complex fiber-reinforced composites with full design freedom possible. Prediction of the mechanical properties, dictated by the local microfiber orientation, is essential for the performance characterization of fiber-reinforced composites. However, with conventional microtomography, the required microscale spatial resolution and the macroscopic field of view for full-size fiber-reinforced composite pieces cannot be effectively decoupled. X-ray scattering tensor tomography enables non-destructive macroscopic mapping of the local microfiber orientation as well as their degree of alignment. Recent advancements in X-ray optics have significantly increased the acquisition speed, making the tensor tomography attractive for industrial applications. Nonetheless, integration of the tensor tomography within production lines requires a flexible and robust implementation. In this work, we demonstrate the potential of X-ray scattering tensor tomography for industrial applications by characterizing the microstructure of a centimeter-sized industrially relevant freeform injection molding fiber-reinforced composite sample. We also show that the tensor tomography is compatible with robotic arms, which can position and orient objects in three dimensions with high flexibility and therefore are ideal sample manipulators for the tensor tomography in industrial settings. The results obtained with the robotic arm are compared to those obtained with the state-of-the-art 2-axis sample manipulation scheme. The retrieved information is highly consistent and shows agreement also with structure tensor analyses of conventional microtomography data taken at selected regions of the sample for additional validation. [ABSTRACT FROM AUTHOR]

• 3D X-ray diffraction yields per-grain strain, texture, twin relations and structure. • Applicable to a broad scope of functional polycrystalline materials. • Demonstrated by application to a kesterite (CZTS) thin film solar cell. • CZTS is a technologically interesting case with complex phase composition. • 3DXRD may detect and characterize secondary phases not otherwise distinguishable. [Display omitted] The non-destructive structural characterization of individual grains in thin-films photovoltaics based on polycrystalline materials is a powerful tool for revealing important details of the microstructure of solar cell absorbers. Here, we use three-dimensional X-ray diffraction (3DXRD) to obtain statistics on the phase, size, orientation and strain tensors of the grains, as well as their twin relations in Cu 2 ZnSnS 4 (CZTS) absorbers. Moreover, this powerful approach allows the non-ambiguous determination of phases with distinct optical and electrical properties but similar lattice parameters, such as CZTS and ZnS. Our analysis over cumulative statistics of nearly 600 grains in polycrystalline CZTS reveals that a fraction of 2.5% corresponds to the ZnS secondary phase. Statistics of the strain distribution in the polycrystalline CZTS layer indicate an average tensile stress in the plane of the film of ~70 MPa and a compressive stress along the normal to the film of ~145 MPa. We found that 41% of the total number of grains in CZTS absorbers are Σ3 twins. We calculate the frequency of the six types of Σ3 boundaries, revealing that the 180° rotation along the axis<221>is the most frequent. Accessing the microstructure opens the possibility to study its influence on the properties of the film, such as bandgap variations due to strain or the role of twin boundaries in the charge transport mechanisms. [ABSTRACT FROM AUTHOR]