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Register a new userPhase segregation on the nanoscale in Na2C60
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Na2C60 is believed to be an electron-hole counterpart of the Mott-Jahn--Teller insulator A4C60 salts. We present a study of infrared, ESR, NMR spectroscopy, X-ray diffraction, chemical composition and neutron scattering on this compound. Our spectroscopic results at room temperature can be reconciled in a picture of segregated, separate regions of the size 3--10 nm. We observe a significant insulating C60 phase and at least two more phases, one of which we assign to metallic Na3C60. The separation disappears on heating by jump diffusion of the sodium ions, which we followed by neutron scattering. Above ~460 K we see infrared spectroscopic evidence of a Jahn--Teller distorted (C60)2- anion.
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Using Landau-Ginsburg-Devonshire approach and available experimental results we reconstruct the thermodynamic potential of the layered ferroelectric CuInP$_2$S$_6$ (CIPS), which is expected to be applicable a wide range of temperatures and applied pressures. The analysis of temperature dependences of the dielectric permittivity and lattice constants for different applied pressures unexpectedly reveals the critically important role of the nonlinear electrostriction in this material. With the nonlinear electrostriction included we calculated temperature and pressure phase diagrams and spontaneous polarization of bulk CIPS. Using the coefficients of the reconstructed four-well thermodynamic potential, we study the strain-induced phase transitions in thin epitaxial CIPS films, as well as the stress-induced phase transitions in CIPS nanoparticles, which shape varies from prolate needles to oblate disks. We reveal the strong influence of the mismatch strain, elastic stress and shape anisotropy on the polar properties and phase diagrams of nanoscale CIPS. Also, we derived analytical expressions, which allow the elastic control of the nanoscale CIPS polar properties. Hence obtained results can be of particular interest for the strain-engineering of nanoscale layered nanoferroelectrics.
Applicability of classical Lifshitz-Slyozov theory of Ostwald ripening is analyzed and found limited by relatively large cluster sizes due to restrictions imposed by theoretical assumptions. An assumption about the steady state ripening regime poses an upper limit, while another, implicit assumption of continuous description poses a cluster size-dependent lower limit on the supersaturation level. These two limits mismatch for the clusters under certain size in the nanometer scale making the theory inapplicable. We present a more generic, molecular theory of Ostwald ripening, which reproduces classical Lifshitz-Slyozov and Wagner theories in appropriate extreme cases. This theory has a wider applicability than classical theories, especially at lower supersaturation levels, and is more suitable for nanoscale systems.
Ferroelectrics form domain patterns that minimize their energy subject to imposed boundary conditions. In a linear, constrained theory, that neglects domain wall energy, periodic domain patterns in the form of multi-rank laminates can be identified as minimum-energy states. However, when these laminates (formed in a macroscopic crystal) comprise domains that are a few nanometers in size, the domain-wall energy becomes significant, and the behaviour of laminate patterns at this scale is not known. Here, a phase-field model, which accounts for gradient energy and strain energy contributions, is employed to explore the stability and evolution of the nanoscale multi-rank laminates. The stress, electric field, and domain wall energies in the laminates are computed. The effect of scaling is also discussed. In the absence of external loading, stripe domain patterns are found to be lower energy states than the more complex, multi-rank laminates, which mostly collapse into simpler patterns. However, complex laminates can be stabilized by imposing external loads such as electric field, average strain and polarization. The study provides insight into the domain patterns that may form on a macroscopic single crystal but comprising of nanoscale periodic patterns, and on the effect of external loads on these patterns.
We report a direct observation of segregation of gold atoms to the near surface regime due to 1.5 MeV Au2+ ion impact on isolated gold nanostructures deposited on silicon. Irradiation at fluences of 6x10^13, 1x10^14 and 5x10^14 ions cm-2 at a high beam flux of 6.3x1012 ions cm-2 s-1 show a maximum transported distance of gold atoms into the silicon substrate to be 60, 45 and 23 nm, respectively. At a lower fluence (6x1013 ions cm-2) transport has been found to be associated with the formation of gold silicide (Au5Si2). At a high fluence value of 5x10^14 ions cm-2, disassociation of gold silicide and out-diffusion lead to segregation of gold to defect - rich surface and interface region.
Halide perovskites excel in the pursuit of highly efficient thin film photovoltaics, with power conversion efficiencies reaching 25.5% in single junction and 29.5% in tandem halide perovskite/silicon solar cell configurations. Operational stability of perovskite solar cells remains a barrier to their commercialisation, yet a fundamental understanding of degradation processes, including the specific sites at which failure mechanisms occur, is lacking. Recently, we reported that performance-limiting deep sub-bandgap states appear in nanoscale clusters at particular grain boundaries in state-of-the-art $Cs_{0.05}FA_{0.78}MA_{0.17}Pb(I_{0.83}Br_{0.17})_{3}$ (MA=methylammonium, FA=formamidinium) perovskite films. Here, we combine multimodal microscopy to show that these very nanoscale defect clusters, which go otherwise undetected with bulk measurements, are sites at which degradation seeds. We use photoemission electron microscopy to visualise trap clusters and observe that these specific sites grow in defect density over time under illumination, leading to local reductions in performance parameters. Scanning electron diffraction measurements reveal concomitant structural changes at phase impurities associated with trap clusters, with rapid conversion to metallic lead through iodine depletion, eventually resulting in pinhole formation. By contrast, illumination in the presence of oxygen reduces defect densities and reverses performance degradation at these local clusters, where phase impurities instead convert to amorphous and electronically benign lead oxide. Our work shows that the trapping of charge carriers at sites associated with phase impurities, itself reducing performance, catalyses redox reactions that compromise device longevity. Importantly, we reveal that both performance losses and intrinsic degradation can be mitigated by eliminating these defective clusters.
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