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This report (I) aims to investigate defect behavior during the growth of heavily phosphorus (P)-doped Czochralski silicon (HP-Cz-Si) crystals. The defects and P chemical states in as-grown crystals with a resistivity of 0.6 mΩ cm and the wafers annealed at around 600 °C were evaluated by transmission electron microscopy and hard x-ray electron spectroscopy (HAXPES). Micro-dislocation loops (MDLs) were observed in the bottom portion of the crystal, and larger stacking faults (SFs), including complex dislocation clusters, were observed in the middle portion. HAXPES revealed two different P states, P1 and P2. P1 was attributed to a substitutional P (Ps). The P2 present in as-grown crystals was found to be electrically active, while the newly formed P2 after annealing was electrically inactive, indicating that they are in different states. HAXPES evaluation of HP-Cz-Si after electron irradiation showed similar behavior to P2 after annealing, suggesting that P-vacancy (V) clusters are formed when the crystals are held at temperatures below 600 °C during crystal growth. Combining the experimental results with our theoretical analysis in the report (II) based on density functional theory calculations, we identified the following defect formation mechanisms. Interstitial P (Pi) atoms introduced at the melting point become supersaturated during cooling to 600 °C, and MDLs are generated by the aggregation of Si self-interstitials (Is) released through a position exchange from Pi to Ps. In crystal portions with a long residence time below 600 °C, supersaturated Ps transforms into P–V clusters, and Is generated simultaneously are absorbed by the MDLs, which grow into SFs containing dislocation clusters. [ABSTRACT FROM AUTHOR]

Recent studies including our own report (I) have revealed that heavily phosphorus (P) doped Czochralski-silicon (HP-Cz-Si) exhibits peculiar defect behaviors during crystal growth. HP-Cz-Si crystals with a low resistivity of around 0.6 mΩ cm (P concentration of 1.3 × 1020 P cm−3) have interstitial-type stacking faults (SFs) and dislocations, which degrade device characteristics. The purpose of this paper is to clarify what causes the defect behavior in HP-Cz-Si through theoretical calculations. The thermal equilibrium concentrations of substitutional P (Ps), interstitial P (Pi), and (Ps)n-vacancy (V) clusters (n = 1−4) were determined by using density functional theory (DFT) calculations. The concentrations of Pi ([Pi]) and (Ps)nV ([(Ps)nV]) balanced with the given Ps concentration ([Ps]) were obtained as a function of the total P concentration ([P]) and the temperature. On the basis of the calculated results those can quantitatively explain our experimental results in the report (I), we propose a defect model that accurately represents HP-Cz-Si crystal growth. The main feature of the model is that the incorporated Pi atoms at the solid/liquid interface around [Pi] = 1017 Pi cm−3 cause the formation of SFs and dislocations during the HP-Cz-Si crystal growth with around [P] = 1020 P cm−3. Furthermore, DFT calculations were performed for Pi segregation on the SF and for the photoelectron spectra of P 1s measured by hard x-ray photoelectron spectroscopy to explain the other experimental results in the report (I). [ABSTRACT FROM AUTHOR]

Crystal surfaces play a pivotal role in governing various significant processes, such as adsorption, nucleation, wetting, friction, and wear. A fundamental property that influences these processes is the surface free energy, γ. We have directly calculated γ(T) for low-index faces of Lennard-Jones (LJ), germanium, and silicon crystals along their sublimation lines using the computational cleavage technique. Our calculations agree well with experimental values for Si(111) and Ge(111), highlighting the accuracy of the method and models used. For LJ crystals, we identified a premelting onset at Tpm = 0.75Tm, marked by a sharp increase in atom mobility within the second outermost surface layer. Notably, Tpm closely aligned with the endpoint of the LJ melting line at negative pressures, Tend = 0.76Tm. We hypothesize that the emergence and coexistence of a liquid film atop the LJ crystal at Tpm < T < Tm correspond to the metastable melting line under negative pressures experienced by stretched crystal surfaces. Furthermore, our study of thin LJ crystal slabs reveals that premelting-induced failure leads to recrystallization below the homogeneous freezing limit, offering a promising avenue to explore crystal nucleation and growth at extremely deep supercoolings. Finally, no evidence of premelting was detected in the model crystals of Ge and Si, which is consistent with the experimental observations. Overall, our findings offer valuable insights into crystal surface phenomena at the atomic scale. [ABSTRACT FROM AUTHOR]

Advances in cryobiology techniques commonly target either the cooling or the warming cycle, while little thought has been given to ≪repair≫ protocols applicable during cold storage. In particular, crystallization is the dominant threat to cryopreserved samples but proceeds from small nuclei that are innocuous if further growth is forestalled. To this end, we propose a laser editing technique that locally heats individual crystals above their melting point by a focused nanosecond pulse, followed by amorphization during rapid resolidification. As a reference, we first apply the approach to ice crystals in cryoprotected solution and use Raman confocal mapping to study the deactivation of crystalline order. Then, we examine dimethyl sulfoxide trihydrate crystals that can germinate at low temperatures in maximally freeze concentrated regions, as commonly produced by equilibrium cooling protocols. We show how to uniquely identify this phase from Raman spectra and evidence retarded growth of laser-edited crystals during warming. [ABSTRACT FROM AUTHOR]

III-nitrides have fomented a revolution in the lighting industry and are poised to make a huge impact in the field of power electronics. In the III-nitride family, the crystal growth and use of hexagonal BN (h-BN) as an ultrawide bandgap (UWBG) semiconductor are much less developed. Bulk crystals of h-BN produced by the high-temperature/high-pressure and the metal flux solution methods possess very high crystalline and optical qualities but are impractical to serve as substrates or for device implementation as their sizes are typically in millimeters. The development of crystal growth technologies for producing thick epitaxial films (or quasi-bulk or semi-bulk crystals) in large wafer sizes with high crystalline quality is a prerequisite for utilizing h-BN as an UWBG electronic material. Compared to traditional III-nitrides, BN has another unique application as solid-state neutron detectors, which however, also require the development of quasi-bulk crystals to provide high detection efficiencies because the theoretical efficiency (ηi) relates to the detector thickness (d) by η i = 1 − e − d λ , where λ denotes the thermal neutron absorption length which is 47 μm (237 μm) for 10B-enriched (natural) h-BN. We provide an overview and recent progress toward the development of h-BN quasi-bulk crystals via hydride vapor phase epitaxy (HVPE) growth and the attainment of thermal neutron detectors based on 100 μm thick 10B-enriched h-BN with a record efficiency of 60%. The thermal neutron detection efficiency was shown to enhance at elevated temperatures. Benchmarking the crystalline and optical qualities of h-BN quasi-bulk crystals with the state-of-the-art mm-sized bulk crystal flakes and 0.5 μm thick epitaxial films identified that reducing the density of native defects such as vacancies remains the most critical task for h-BN quasi-bulk crystal growth by HVPE. [ABSTRACT FROM AUTHOR]

Two-dimensional colloidal crystals assembled from polystyrene nanospheres have emerged as a pivotal foundation for fabricating large-area nano-functional surfaces. These assemblies, defined by their hexagonal close-packed configuration and interlaced with grain boundaries, have garnered significant attention for applications in plasmonic structures, catalysts, photonic crystals, and inverse opals. Nonetheless, achieving consistent large-scale regularity has proven challenging due to unpredictable crystal growth and the introduction of defects. Utilizing acoustic waves excited from the airside, our experiments demonstrate the significant effects of such waves on the self-assembly process, leading to larger crystal domains and reduced defects. In comparison to the extensively studied water-end excitation techniques, our air-end excitation method introduces a novel dynamic in regulating colloidal monolayer crystallization and presents a comprehensive analysis of varying acoustic parameters, frequency, amplitude, and waveform. These findings reveal the potential of airside acoustic annealing in refining the structure of two-dimensional colloidal arrays. To elucidate our experimental observations, we delve into the theoretical underpinnings of particle dynamics, driven by classical hydromechanical constraints like surface tension and gravity. Using a qualitative estimate, we shed light on the resonant excitations and their potential role in optimizing the self-assembly process, especially focusing on resonances pertinent for enhancing cluster enlargements. Conclusively, our research, steeped in robust theoretical frameworks and groundbreaking experimental techniques, offers a multifaceted solution for perfecting two-dimensional colloidal arrays. This combined approach not only broadens the scope of acoustically induced crystallization but also charts a path for its adoption across diverse environments, signaling transformative prospects for nanomanufacturing and optical research. [ABSTRACT FROM AUTHOR]

Crystal growth is a complex process with far-reaching implications for high-performance materials across various fields. Recent advancements in structural analysis methods such as polyhedral template matching, which allows semiconductor-specific analysis, coupled with simulation technology, have enabled the comprehensive study of crystallization dynamics in semiconductors. However, the exploration of polycrystalline semiconductors created with minimal external intervention of the crystallization processes is relatively uncharted in comparison with metals. In this study, we employ molecular dynamics to simulate the growth of polycrystalline CdTe/CdS with the assumptions of classical mechanics, a Stillinger–Weber potential, an amorphous substrate, and common vapor growth conditions to allow the polycrystalline structures to evolve naturally. Post-simulation, we identify and analyze impactful structures and events, comparing them to theory and experiment to gain insight into various modes of crystallization dynamics. Two research questions guided the study: (1) How realistic are assumption-less simulated polycrystalline semiconductor structures? (2) To what extent can the approach provide insight into crystallization? The simulations, performed with minimal external control, yield polycrystalline structures mirroring experimental findings. The analysis reveals key crystallization insights, such as the role of amorphous atoms in the transition from nucleation to grain growth and the transformative impact of single events, such as dislocations, on crystallization dynamics. The method paves the way for reproducing and analyzing realistic polycrystalline semiconductor structures with minimal simulation assumptions across various growth modes. [ABSTRACT FROM AUTHOR]

This study is concerned with a theory of two-step nucleation and growth of crystals in a metastable liquid. This mechanism is that crystalline nuclei formation occurs in dense liquid clusters suspended in the solution. These clusters contain higher solution concentration and viscosity, leading to a lower surface free energy barrier and faster phase transition route. The theory is based on growth laws of crystals during the two-step bulk phase transformation. At the initial stage, the crystals evolve in a diffusion-limited environment with almost unchanged supersaturation. At the second stage, they become larger, move beyond these clusters, and evolve in accordance with a hyperbolic tangent law. A generalized particle growth law joining the first and second stages is obtained by stitching the diffusion limited and hyperbolic tangent laws. On this basis, an integrodifferential model of the evolution of a polydisperse ensemble of crystals was formulated and solved. The crystal-size distribution function increases and the solution supersaturation remains practically unchanged until the particle size corresponds to a transition in the particle growth rate from a diffusion-limited branch to a hyperbolic tangent branch. This is followed by an increase in the crystal growth rate, a decrease in the distribution function and solution supersaturation. Then the distribution function increases up to the maximum size of crystals grown in the solution. A sufficiently long time interval of almost constant supersaturation and the N-shaped behavior of the distribution function are the consequences of a two-step nucleation and growth mechanisms. [ABSTRACT FROM AUTHOR]

Molecular dynamics simulations are performed to study the crystallization of formamidinium lead iodide. From all-atom simulations of the crystal growth process and the δ-α-phase transitions, we try to reveal the formation of various stack-faulted intermediate defected structures and report various polytypes of formamidinium lead iodide that are observed from simulations. [ABSTRACT FROM AUTHOR]

Optically active spin defects in semiconductors can serve as spin-to-photon interfaces, key components in quantum technologies. Silicon carbide (SiC) is a promising host of spin defects thanks to its wide bandgap and well-established crystal growth and device technologies. In this study, we investigated the oxygen-vacancy complexes as potential spin defects in SiC by means of ab initio calculations. We found that the OCVSi defect has a substantially low formation energy compared with its counterpart, OSiVC, regardless of the Fermi level position. The OCVSi defect is stable in its neutral charge state with a high-spin ground state (S = 1) within a wide energy range near the midgap energy. The zero-phonon line (ZPL) of the OCVSi0 defect lies in the near-infrared regime, 1.11–1.24 eV (1004–1117 nm). The radiative lifetime for the ZPL transition of the defect in kk configuration is fairly short (12.5 ns). Furthermore, the estimated Debye–Waller factor for the optical transition is 13.4%, indicating a large weight of ZPL in the photoluminescence spectrum. All together, we conclude that the OCVSi0 defect possesses desirable spin and optical properties and thus is potentially attractive as a quantum bit. [ABSTRACT FROM AUTHOR]

The precipitation of struvite, a magnesium ammonium phosphate hexahydrate (MgNH4PO4 · 6H2O) mineral, from wastewater is a promising method for recovering phosphorous. While this process is commonly used in engineered environments, our understanding of the underlying mechanisms responsible for the formation of struvite crystals remains limited. Specifically, indirect evidence suggests the involvement of an amorphous precursor and the occurrence of multi-step processes in struvite formation, which would indicate non-classical paths of nucleation and crystallization. In this study, we use synchrotron-based in situ x-ray scattering complemented by cryogenic transmission electron microscopy to obtain new insights from the earliest stages of struvite formation. The holistic scattering data captured the structure of an entire assembly in a time-resolved manner. The structural features comprise the aqueous medium, the growing struvite crystals, and any potential heterogeneities or complex entities. By analysing the scattering data, we found that the onset of crystallization causes a perturbation in the structure of the surrounding aqueous medium. This perturbation is characterized by the occurrence and evolution of Ornstein-Zernike fluctuations on a scale of about 1 nm, suggesting a non-classical nature of the system. We interpret this phenomenon as a liquid-liquid phase separation, which gives rise to the formation of the amorphous precursor phase preceding actual crystal growth of struvite. Our microscopy results confirm that the formation of Mg-struvite includes a short-lived amorphous phase, lasting >10 s. [ABSTRACT FROM AUTHOR]

During devitrification, pre-existing crystallites grow by adding particles to their surface via a process that is either thermally activated (diffusive mode) or happens without kinetic barriers (fast crystal growth mode). It is yet unclear what factors determine the crystal growth mode and how to predict it. With simulations of repulsive hard-sphere-like (Weeks–Chandler–Andersen) glasses, we show for the first time that the same system at the same volume fraction and temperature can devitrify via both modes depending on the preparation protocol of the glass. We prepare two types of glass: conventional glass (CG) via fast quenching and uniform glass (UG) via density homogenization. First, we bring either glass into contact with a crystal (X) and find the inherent structure (CGX/UGX). During energy minimization, the crystal front grows deep into the CG interface, while the growth is minimal for UG. When thermal noise is added, this behavior is reflected in different crystallization dynamics. CGX exhibits a density drop at the crystal growth front, which correlates with enhanced dynamics at the interface and a fast growth mode. This mechanism may explain the faster crystal growth observed below the glass transition experimentally. In contrast, UGX grows via intermittent avalanche-like dynamics localized at the interface, a combination of localized mechanical defects and the exceptional mechanical stability imposed by the UG glass phase. [ABSTRACT FROM AUTHOR]

Long-term stability and power conversion efficiency of perovskite solar cells are strongly affected by their precursor compositions and intermediate phases during the fabrication process. In general, complex chemical reactions happen in a short time scale during the nucleation and crystal growth steps. However, the ex-situ characterization probes cannot capture the dynamics of perovskite film formation and degradation. In this review, we discussed the ambient air-compatible in-situ characterization probes that are used to monitor the evolution of the structural, morphological, and optoelectronic properties of perovskite films, which provides a deep understanding of the perovskite crystal formation process. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Room‐temperature sodium‐sulfur (RT‐Na/S) batteries display attractive potential in large‐scale energy‐storage, but their practical application was still restricted by the serious dissolution of polysulfides. Herein, supported by the constructing of interface engineering, the metal sulfide‐carbon nanocomposite can be prepared with considerable electrochemical properties. Utilizing the double‐helix structure of carrageenan‐metal hydrogels as precursors, in‐situ metal sulfide (MxSy) nanostructure/3D carbon aerogels (3D CAs) can be successfully constructed. Importantly, with the assistance of the vulcanization process, 3D carbon architecture was maintained in the composites and acted as a skeleton to optimize their structural stability. As the cathode of RT‐Na/S batteries, ZnS/S@C and NiS2/S@C delivered an excellent cycling stability and rate performance (179.8 mAh·g−1 at 20 A·g−1 after 10000 cycling for ZnS/S@C, 220.3 mAh·g−1 at 10 A·g−1 after 3000 cycling for NiS2/S@C). The detailed investigation of mechanism revealed that the powerful adsorption for Na2S4 originated from 3D metal sulfide‐carbon structure. The well‐designed architecture of sulfide‐carbon composites servers as an electrocatalyst to alleviate the shuttle effect of polysulfides, resulting in the long‐term electrochemical stability. Given this, the work is expected to provide promising insights for designing advanced cathode materials for RT‐Na/S batteries. [ABSTRACT FROM AUTHOR]

Understanding the effective diffusion coefficient (D) is crucial for describing atomic transport during crystal nucleation in supercooled liquids and glasses. However, pinpointing the key structural units driving crystallization in intricate, multicomponent glass-formers remains a challenge. This study presents a novel analysis of lithium diborate (Li₂O·2 B₂O₃ - LB₂) crystallization in supercooled and glassy states by using available viscosity and crystallization data for samples of the same batch. An original key feature is that the nucleation rates were measured using a single-stage rather than the traditional double-stage heat treatment. We compared three proxies for D : D η obtained from viscosity, D U derived from crystal growth rates, and D τ estimated from nucleation time-lags. Our analysis revealed that at deep supercoolings, below the glass transition temperature, D U and D τ yield similar steady-state nucleation rate estimates, which significantly exceed those predicted by using D η (the most frequently used diffusion proxy). This result suggests that the atomic jumps governing crystal nucleation may be comparable to those in crystal growth, but distinct from those associated with cooperative rearrangements controlling viscous flow. Additionally, the estimated kinetic spinodal temperature (T k s) is above the Kauzmann temperature T k , implying that crystal nucleation precedes relaxation to the supercooled liquid state, circumventing the entropy paradox and corroborating recent MD simulations for other substances. These findings are valuable for refining theoretical models of crystal nucleation and highlight the complexities of the glassy state. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Room‐temperature sodium‐sulfur (RT‐Na/S) batteries display attractive potential in large‐scale energy‐storage, but their practical application was still restricted by the serious dissolution of polysulfides. Herein, supported by the constructing of interface engineering, the metal sulfide‐carbon nanocomposite can be prepared with considerable electrochemical properties. Utilizing the double‐helix structure of carrageenan‐metal hydrogels as precursors, in‐situ metal sulfide (MxSy) nanostructure/3D carbon aerogels (3D CAs) can be successfully constructed. Importantly, with the assistance of the vulcanization process, 3D carbon architecture was maintained in the composites and acted as a skeleton to optimize their structural stability. As the cathode of RT‐Na/S batteries, ZnS/S@C and NiS2/S@C delivered an excellent cycling stability and rate performance (179.8 mAh·g−1 at 20 A·g−1 after 10000 cycling for ZnS/S@C, 220.3 mAh·g−1 at 10 A·g−1 after 3000 cycling for NiS2/S@C). The detailed investigation of mechanism revealed that the powerful adsorption for Na2S4 originated from 3D metal sulfide‐carbon structure. The well‐designed architecture of sulfide‐carbon composites servers as an electrocatalyst to alleviate the shuttle effect of polysulfides, resulting in the long‐term electrochemical stability. Given this, the work is expected to provide promising insights for designing advanced cathode materials for RT‐Na/S batteries. [ABSTRACT FROM AUTHOR]

Multifunctional molecular switches have attracted much attention because of their unique stimulus response behavior and advanced applications. However, precise regulation of the structure for property enrichment is still a great challenge. Herein, the first case of a single‐molecule switch BN‐S with multiple structurally tunable and full‐color fluorescent properties is reported. Interestingly, BN‐S exhibits a butterfly‐like “metamorphosis” crystal growth process accompanied by full‐color fluorescence emission (including white light, CIE = 0.33, 0.33; 456 nm → 610 nm). It is shown that this is related to the reversible B←N bonding and the tunability of the spatial structure of the BN‐S. Thus, BN‐S exhibits superior multicolor tunability in different states (solid, liquid, and film), and its applications in white‐light optical light emitting diodes (OLEDs) and multicolor fluorescent inks also show great promise. This will provide a new strategy for designing and synthesizing the development of multifunctional molecular switching materials and enriching the variety of organoboron luminescent materials. [ABSTRACT FROM AUTHOR]

Through the experiments of indium phosphide (InP) crystal growth, it was found that InP crystals with twin-free or low twinning probability can be grown repeatedly in the range of 0-90° growth angles at a high temperature gradient and low growth rate. Based on the experimental phenomena, it is inferred that twin formation is mainly related to undercooling at the growth interface. A kinetic model for twin nucleation based on the morphologies of the triple junction (tri-junction) region has been proposed from the point of view of the nucleation kinetics of crystal growth. It is found that when the undercooling of facets exceeds a critical value, the probability of twin nucleation increases with the increase of undercooling. When the twin boundary energy is 0.5 mJ m-2, this critical value approaches 0.2 K. Based on this model, the comprehensive influence of interface morphologies, temperature gradients, and growth rates on twin nucleation was analyzed. In addition, the effects of temperature fluctuations, constitutional supercooling, impurities and dopants have also been well explained. By controlling the morphologies of the growth interface under low undercooling, InP single crystals with a diameter of 170 mm were prepared using a flat shoulder method. [ABSTRACT FROM AUTHOR]

All-inorganic CsPbBr3 perovskites possess exceptional optoelectronic properties, with emerging applications in light-emitting diodes (LEDs), solar cells, photodetectors, etc. Particularly, high-resolution patterning of halide perovskites is highly demanded for flexible and wearable optical devices, owing to the advantages of high integration and compatibility. Nevertheless, improving the stability of CsPbBr3 perovskites remains a big challenge, impeding the practical applications. To address this issue, a series of CsPbBr3 perovskite solutions were inkjet-printed into the viscous polyvinylpyrrolidone (PVP) substrate to induce the in situ crystallization of CsPbBr3 within the soft and transparent matrix. The underlying relationship between the luminescence and the crystalline morphologies is discussed in details. With controlled crystal growth, fine and well-defined rectangular CsPbBr3 nanocrystals are favorable for the highly luminescent patterns, demonstrating strong green emission under excitation at 365 nm and 480 nm. The gravity sedimentation effect is evidenced as the main cause of the encapsulation of CsPbBr3 nanocrystals within the PVP matrix. Along with the space confinement effect of the PVP layer, these flexible and transparent CsPbBr33 nanocrystal patterns display excellent ambient stability, retaining over 80% of the fluorescence intensity even after 210 days of storage under ambient conditions. This work not only provides a deeper understanding of the crystallization mechanism of CsPbBr3 within the soft polymer matrix, but also offers a novel approach for preparing wearable and flexible optical devices for LEDs and anticounterfeiting labels. [ABSTRACT FROM AUTHOR]

The emergence of a crystal nucleus from disordered states is a critical and challenging aspect of the crystallization process, primarily due to the extremely short length and timescales involved. Methods such as liquid-cell or low-dose focal-series transmission electron microscopy (TEM) are often employed to probe these events. In this study, we demonstrate that ion mobility spectrometry-mass spectrometry (IMS-MS) offers a complementary and insightful perspective on the nucleation process by examining the sizes and shapes of small clusters, specifically those ranging from n = 2 to 40. Our findings reveal the significant role of sulfate ions in the growth of adeninediium sulfate clusters, which are the precursors to the formation of single crystals. Specifically, sulfate ions stabilize adenine clusters at the 1:1 ratio. In contrast, guanine sulfate forms smaller clusters with varied ratios, which become stable as they approach the 1:2 ratio. The nucleation size is predicted to be between n = 8 and 14, correlating well with the unit cell dimensions of adenine crystals. This correlation suggests that IMS-MS can identify critical nucleation sizes and provide valuable structural information consistent with established crystallographic data. We also discuss the strengths and limitations of IMS-MS in this context. IMS-MS offers rapid and robust experimental protocols, making it a valuable tool for studying the effects of various additives on the assembly of small molecules. Additionally, it aids in elucidating nucleation processes and the growth of different crystal polymorphs. [ABSTRACT FROM AUTHOR]

Perovskite solar cells (PSCs) are exuding unique charm in the third generation of thin film solar cell technology with high power conversion efficiency (PCE) and low production cost. Recently, the lead‐free tin halide perovskite solar cells (TPSCs) have drawn significant research interests due to the advantages of low toxicity, near‐ideal bandgap and high carrier mobility. However, the rapid crystallization and easy oxidation limits the film quality and final performance of the solar cells. Therefore, the deposition of high‐quality tin halide perovskite films is key to the advance of TPSCs. In this review, the classical theory of solution nucleation and crystal growth is reviewed and correlated to the practical deposition of tin perovskite film. The physicochemical properties of tin perovskite with those of lead counterpart and the differences in the crystallization process is carefully compared. On this basis, recent regulation strategies are systematically summarized in terms of the nucleation management, intermediate phase engineering and crystal growth regulation. In addition, the preparation of mixed tin‐lead (Sn‐Pb) PSCs toward high performance is also discussed, as well as the limiting factors for device performance and stability. Finally, the future challenges and prospects of the crystallization regulation are discussed toward more efficient and stable TPSCs. [ABSTRACT FROM AUTHOR]

Tin oxide (SnO2) based on chemical bath deposition method (CBD‐SnO2) is considered as an ideal electron transporting layer for perovskite solar cells (PSCs), however, the research on precise regulation toward CBD‐SnO2 layer is lacking. Here, the study introduces a multifunctional molecule, potassium 2‐(N‐morpholino)ethanesulfonate (MES‐K), on the surface of CBD‐SnO2 layer to synergistically modify the buried interface between the SnO2 and perovskite. It is found that MES‐K introduction can passivate interfacial defects, favor the perovskite crystal growth, and improve carrier transportation. 25.14% efficiency of small‐size perovskite solar cells has been achieved with 24.45% efficiency of 1 cm2 perovskite devices, with negligible hysteresis. Besides, unencapsulated devices based on CBD‐SnO2 can maintain > 95% of its initial efficiency after 2000 h storage at ambient environment, and > 90% after 1000 h LED illumination. [ABSTRACT FROM AUTHOR]

Disentangling nucleation and growth in materials that crystallize on the nanosecond time scale is experimentally quite challenging since the relevant processes also take place on very small, i.e., sub‐micrometer length scales. Phase change materials are bad glass formers, which often crystallize rapidly. Here systematic changes in crystallization kinetics are shown in pseudo‐binary compounds of GeTe and Sb2Te3 and related solids subjected to short laser pulses. Upon systematic changes in stoichiometry, the speed of crystallization changes by three orders of magnitude concomitantly with pronounced changes in stochasticity. Resolving individual grains with electron backscatter diffraction (EBSD) permits to disentangle of the process of nucleation and growth. From these experiments, supported by multiphysics simulations of crystallization, it can be concluded that high crystallization speeds with small stochasticity characterize phase change materials with fast nucleation, while compounds that nucleate slowly crystallize much more stochastically. [ABSTRACT FROM AUTHOR]

Lately, carbazole‐based self‐assembled monolayers (SAMs) are widely employed as effective hole‐selective layers (HSLs) in inverted perovskite solar cells (PSCs). Nevertheless, these SAMs tend to aggregate in solvents due to their amphiphilic nature, hindering the formation of a monolayer on the ITO substrate and impeding effective passivation of deep defects in the perovskites. In this study, a series of new SAMs including DPA‐B‐PY, CBZ‐B‐PY, POZ‐B‐PY, POZ‐PY, POZ‐T‐PY, and POZ‐BT‐PY are synthesized, which are employed as interfacial repairers and coated atop CNph SAM to form a robust CNph SAM@pseudo‐planar monolayer as HSL in efficient inverted PSCs. The CNph SAM@pseudo‐planar monolayer strategy enables a well‐aligned interface with perovskites, synergistically promoting perovskite crystal growth, improving charge extraction/transport, and minimizing nonradiative interfacial recombination loss. As a result, the POZ‐BT‐PY‐modified PSC realizes an impressively enhanced solar efficiency of up to 24.45% together with a fill factor of 82.63%. Furthermore, a wide bandgap PSC achieving over 19% efficiency. Upon treatment with the CNph SAM@pseudo‐planar monolayer, also demonstrates a non‐fullerene organic photovoltaics (OPVs) based on the PM6:BTP‐eC9 blend, which achieves an efficiency of 17.07%. Importantly, these modified PSCs and OPVs all show remarkably improved stability under various testing conditions compared to their control counterparts. [ABSTRACT FROM AUTHOR]

We represent a segmented flow surfactant‐free microfluidic strategy for continuous synthesis of Prussian blue analogues (PBAs) with high dispersity and high crystallization. Representative zinc hexacyanoferrate (ZnHCF) nanocubes were successfully synthesized in a microfluidic reactor within a few minutes via the cooperation method and possessed lower contents of crystal water and Fe(CN)63− vacancies than that of synthesis in bulk solution. The nucleation and particle growth process can be precisely controlled by the exploration of different flow rates and reaction temperatures during the formation of ZnHCF nanocubes in segmented flow microfluidic reactors. High crystallinity, low crystal water and vacancies in the ZnHCF structure were presented at relatively high temperatures for the crystal growth process. High‐quality ZnHCF with a low content of crystal water showed excellent electrochemical activity and stability towards zinc‐ion storage. The continuous and scalable synthesis approach can be extended to the fabrication of other PBAs such as NiHCF, CoHCF, MnHCF, and CuHCF with high dispersity without using any surfactants. The controllable construction of PBAs with tunable properties in microfluidic reactors provides a promising direction to minimize the gap between commercial reality and laboratory research. [ABSTRACT FROM AUTHOR]

Manipulating the grain boundary and chiral structure of enantiomorphic inorganic thermoelectric materials facilitates a new degree of freedom for enhancing thermoelectric energy conversion. Chiral twist mechanisms evolve by the screw dislocation phenomenon in the nanostructures; however, contributions of such chiral transport have been neglected for bulk crystals. Tellurium (Te) has a chiral trigonal crystal structure, high band degeneracy, and lattice anharmonicity for high thermoelectric performance. Here, Sb‐doped Te crystals are grown to minimize the severe grain boundary effects on carrier transport and investigate the interface of chiral Te matrix and embedded achiral Sb2Te3 precipitates, which induce unusual lattice twists. The low grain boundary scattering and conformational grain restructuring provide electrical‐favorable semicoherent interfaces. This maintains high electrical conductivity leading to a twofold increase in power factor compared to polycrystal samples. The embedded Sb2Te3 precipitates concurrently enable moderate phonon scattering leading to a remarkable decrease in lattice thermal conductivity and a high dimensionless figure of merit (zT) of 1.1 at 623 K. The crystal growth and chiral atomic reorientation unravel the emerging benefits of interface engineering as a crucial contributor to effectively enhancing carrier transport and minimizing phonon propagation in thermoelectric materials. [ABSTRACT FROM AUTHOR]

Morphology‐controlled Cs2SbBr6 crystals are synthesized by Bi‐ and Ag‐substitution of the precursor solution. X‐ray diffraction (XRD) together with Raman spectroscopy confirms the lattice tilting and symmetry changes with the dominant appearance of higher index facets by Bi substitution. Ag substitution does not induce crystal symmetry changes in the Cs2BBr6 (B = Sb or Bi) phase, but results in highly defective structures hindering the formation of a smooth surface during the crystal growth. Successful substitution of Bi and limited substitution of Ag into Cs2SbBr6 is also confirmed by energy dispersive X‐ray spectroscopy (EDX). This research provides design principles and practical examples of how to control the morphology of Cs2SbBr6 crystals with structural defects and multiphase formation. [ABSTRACT FROM AUTHOR]

The crystal 1H-imidazole-1-methanol (HIM) was thoroughly investigated using density functional theory (DFT) to optimize its vibrational, natural bonding orbital (NBO), geometrical, Hirshfeld surface analysis properties, as well as electronic, linear, and nonlinear optical properties. Geometrical parameters and vibrational frequencies were obtained from the B3LYP/6–311++G(d,p) level of theory, and the obtained values for the geometrical parameters were found to be in good agreement with experimental values. The potential energy distribution (PED) for the vibrational FT-IR frequencies was compared to experimental results. Additionally, a time-dependent DFT approach was used to determine the excitation energies, oscillator strengths, and UV–Vis spectra of water, dimethyl sulfoxide (DMSO), and gas. The NBO analysis of the compound involved analyzing atom hybridization and electronic structure. Reactivity of the molecule was studied using the Molecular Electrostatic Potential (MEP), Fukui function, and Local Reactivity Descriptors. Furthermore, calculations were performed to determine the molecular nonlinear optical (NLO) characteristics, including static dipole moment, polarizability, and first-order hyperpolarizability. The compound's multiwave functions, such as the localized orbital locator (LOL) and electron localization function (ELF), were also determined. Finally, Hirshfeld surface analysis was conducted to investigate the interactions within and between molecules of the title compound. [ABSTRACT FROM AUTHOR]

The development of microcrystalline glass‐ceramics with high transparency and deep trap energy levels is crucial for the cost‐effective and large‐scale production of scintillators and optical data storage applications. In this study, the incorporation of highly electronegative divalent tin (Sn2+) plays a key role in modulating the network structure of borate glass. This leads to the successful synthesis of SrAl2O4:Eu2+ microcrystalline glass with high transparency, reaching up to 80%, and excellent crystallinity. Additionally, a series of non‐optically active ions with different valence states is co‐doped with Eu2+ to fine‐tune the trap levels of the SrAl2O4 microcrystals. All samples maintain high crystallinity and exhibit good transparency. In particular, the Pb2+ ion co‐doped samples achieve an increased trap energy level of 1.28 eV, significantly enhancing their capacity to capture X‐rays and ultraviolet light. Density functional theory calculations reveal that this enhancement is due to severe lattice distortion caused by Pb2+ ions occupying interstitial sites in SrAl2O4. Utilizing the SrAl2O4:Eu2+, Pb2+ glass‐ceramics materials, X‐ray imaging with a delay of up to 210 s and optical information storage for >60 d is achieved. This study provides valuable insights into the crystal growth and trap modulation of persistent luminescent materials within a three‐dimensional glass network structure. [ABSTRACT FROM AUTHOR]

Vapor‐deposited inverted perovskite solar cells utilizing self‐assembled monolayer (SAM) as hole transport material have gained significant attention for their high efficiencies and compatibility with silicon/perovskite monolithic tandem devices. However, as a small molecule, the SAM layer suffers low thermal tolerance in comparison with other metal oxide or polymers, rendering poor efficiency in solar device with high‐temperature (> 160 °C) fabricating procedures. In this study, a dual modification approach involving AlOx and F‐doped phenyltrimethylammonium bromide (F‐PTABr) layers is introduced to enhance the buried interface. The AlOx dielectric layer improves the interface contact and prevents the upward diffusion of SAM molecules during the vapor–solid reaction at 170 °C, while the F‐PTABr layer regulates crystal growth and reduces the interfacial defects. As a result, the AlOx/F‐PTABr‐treated perovskite film exhibits a homogeneous, pinhole‐free morphology with improved crystal quality compared to the control films. This leads to a champion power conversion efficiency of 21.53% for the inverted perovskite solar cells. Moreover, the encapsulated devices maintained 90% of the initial efficiency after 600 h of ageing at 85 °C in air, demonstrating promising potential for silicon/perovskite tandem application. [ABSTRACT FROM AUTHOR]

• Microscale crystallization phenomena of waste slag is explored visually. • Effect of homogeneous nucleation on thermal treatment of waste slag is substantial. • Crystal growth mode is various as the isothermal temperature increased. • Correlations are obtained to predict the microscale crystallization phenomena. Metal smelting and combustion of solid fuels produce significant quantities of waste slag, leading to issues such as land occupation and environmental pollution. Understanding and controlling the microscale crystallization phenomena of these slags during thermal treatment is crucial for transforming waste slags into materials suitable for carbon capture or glass ceramics. Previous research has primarily focused on macroscopic crystallization behaviors, significantly advancing the utilization of waste slags in cement clinker production. However, macroscopic results are inadequate for precisely controlling the microscale crystallization behaviors of waste slags. Here, we employed the single hot thermocouple technique to visually explore crystal growth modes, shapes, sizes, numbers, and translational rates of the crystal growth front in a representative blast furnace slag under various isothermal temperatures. The results revealed that crystals exhibited five modes as the isothermal temperature gradually increased, including equiaxed, equiaxed & columnar, columnar, columnar & planar, and planar. Moreover, the translational rate of the crystal growth front increased from 0.011 μm·s−1 to 43.7 μm·s−1 with an increase in the isothermal temperature. Simultaneously, the number of crystals decreased from around 104 to 100 μm−2. On this basis, correlations between microscale crystallization behaviors and isothermal temperature were established to fill the current gap. [ABSTRACT FROM AUTHOR]

All-solid-state sodium batteries, renowned for their leak-proof nature and enhanced safety profile, have become a pivotal focus of research. Their viability hinges on the development of robust solid electrolyte materials. Among these, Na 3 Zr 2 Si 2 PO 12 (NZSP) stands out as a particularly promising candidate. However, the practical utility of NZSP has been limited by its relatively modest room temperature conductivity. This paper introduces a novel modification strategy aimed at significantly enhancing room temperature conductivity of NZSP. In the series of experiments, NSZP was synthesized by traditional sintering process with Zn2+ doping and NaF additives. Through the substitution of Zr4+ ions with Zn2+ ions, this innovative approach not only raises the sodium ion concentration but also expands the bottleneck regions within the Na ion transport pathways. This augmentation ultimately translates into heightened grain conductivity. Additionally, the incorporation of NaF during the sintering process induces crystal growth in NZSP, thereby reducing grain boundary concentration and further amplifying grain conductivity's contribution to the overall ionic conductivity. Employing conventional sintering techniques, we successfully synthesized Na 3.3 Zr 1.95 Zn 0.05 Si 2.2 P 0.8 O 12 -0.25NaF (−0.25 NaF indicates that 0.25 mol NaF was added during sintering) electrolyte samples, which demonstrated an impressive high room temperature conductivity of 2.2 × 10−3 S cm−1. This value surpasses the ionic conductivity of undoped NZSP electrolytes by approximately an order of magnitude. Moreover, the Na 3.3 Zr 1.95 Zn 0.05 Si 2.2 P 0.8 O 12 -0.25NaF electrolyte exhibits a remarkable electrochemical window extending up to 4.9 V, accompanied by exceptional cycling stability. These properties render it an ideal candidate for a diverse array of cathode materials. [ABSTRACT FROM AUTHOR]

The zero-dimensional copper halide perovskite Cs 3 Cu 2 I 5 displays extraordinary luminescence and scintillation characteristics, and high-quality crystals are extremely desirable for exploring the commercial applications. Currently, the most critical issue in the solution growth of Cs 3 Cu 2 I 5 crystals is the easy oxidation of halides, which significantly hinders the optimization of crystal qualities. The hypophosphorous acid (H 3 PO 2) has been applied to inhibit the oxidation, nevertheless, the related mechanism is elusive and has been largely ignored. Herein, Cs 3 Cu 2 I 5 crystals have been grown from N, N-Dimethylformamide (DMF) solvent by the antisolvent vapor-assisted crystallization (AVC) method. It is verified that H 3 PO 2 effectively prevents the oxidation of Cs 3 Cu 2 I 5 by rapidly reducing Cu2+ and I 3 −, maintaining the stability of the precursor solution and continuously suppressing oxidation during the whole growth process. Meanwhile, by increasing the acidity of the solution, H 3 PO 2 dissolve precursor colloids and efficiently enhance the solubility of halides. Thus, the addition of H 3 PO 2 favors the rapid growth of centimeter-sized Cs 3 Cu 2 I 5 crystals with well-defined crystallographic planes within several days. As excellent gamma ray scintillator, the crystal exhibits high light yield of 38000 photons/MeV, with energy resolution of 5.6 % under 662 keV radiation from a 137Cs source. This work deeply elucidates new insight into the critical effect of H 3 PO 2 in the DMF based solution crystal growth, facilitating the preparation of large-size and high-performance copper halide perovskite crystals. [ABSTRACT FROM AUTHOR]

The internal modification with rare earth ion doping proved to be a very effective strategy for improving the luminescent properties of NaYF 4 -based upconversion materials. However, greatly enhancing the luminescence efficiency of NaYF 4 :Yb3+/Er3+ remains a major challenge. Herein, the effects of Sn4+ doping on the structure and luminescent performance of such material were explored. The hydrothermal molten-salt method was applied to synthesize the Sn4+-doped NaYF 4 :Yb3+/Er3+ upconversion materials, and their crystal structures, morphologies, surface chemical composition and element states, and luminescence performance were characterized. It was found that Sn4+ doping can significantly enhance the luminescence intensity and tailor the chromaticity of NaYF 4 :Yb3+/Er3+. In particular, the green (G) and red (R) luminescence intensity levels of the 30 mol% Sn4+ doped material were increased by factors of 26.97 and 38.91, respectively. The R/G ratio was incremented from 0.34 for the undoped material to 0.83 for the 40 mol% Sn4+ doped counterpart. The Sn4+ doping led to the change of lattice distortion and crystal growth pattern of NaYF 4 :Yb3+/Er3+. The mechanism for Sn4+ doping to affect the luminescence properties of the prepared upconversion material was also explored. The changes in luminescence intensity levels and R/G ratios could be attributed to the highly asymmetric distorted lattice and crystal field resulting from Sn4+ doping. [ABSTRACT FROM AUTHOR]

In recent years, the shift towards single-crystalline Ni-rich LiNi x Co y Mn 1-x-y O 2 (NCM) cathode materials has intensified the focus on temperature regulation via the solid-state method, aiming to enhance electrochemical capacity and control crystal size. This study investigates how variations in crystal size, indicative of distinct lattice structures, affect lithium ion transport during the electrochemical charging/discharging cycle. Our findings reveal mechanical degradation in NCM samples correlating with increased sintering temperatures of LiOH·H 2 O and NCMOH precursors, as evidenced by nanoindentation tests measuring elastic modulus and hardness. Elevated sintering temperatures were observed to facilitate nucleation and crystal growth, albeit introducing oxygen vacancies potentially detrimental to the initial Coulombic Efficiency within the NCM lattice. This degradation in both mechanical and electrochemical properties underscores the critical impact of sintering temperature on structural integrity. Our systematic analysis provides essential insights into the interplay between structural characteristics and electrochemical performance, offering compelling evidence for the optimization of sintering temperatures in the preparation of NCM cathode materials. [ABSTRACT FROM AUTHOR]

Electromagnetic performance regulation in mid‐infrared (MIR) and microwave (MW) spectrums is crucially significant, which can be achieved by heterophase introduction and structural manufacturing. In this work, Si‐O amorphous phase is introduced into Pt film by magnetron co‐sputtering technique, the film thickness is optimized by adjusting deposition time. After annealing treatment, a double‐layered structure is constructed with the migration and growth of Pt crystals, in which the lower layer is composed of Pt coarse grains while the upper layer is Si‐O amorphous phase with embedded Pt fine grains. Furthermore, due to the thickness difference, diverse kinds of structural patterns (arrays or mesh) can be obtained with the solid‐state dewetting of the lower layer. According to the increasing thickness, the infrared emissivity can decrease from 0.67 to 0.25 (8–14 μm), demonstrating a great decline of apparent temperature of 162.9 °C when the background is 300 °C. And the microwave transmissivity also exhibits tremendous variation over 90% (from 96% to 5%), realizing the transformation from transmitting to shielding. [ABSTRACT FROM AUTHOR]

2 μm pulsed lasers not only have critical applications in military, medical, and processing fields but are also an important frontier in laser physics. The development of these pulsed lasers has been hindered by the lack of laser crystals with both high thermal conductivity and broad spectral properties. In this work, Tm, Ho:CaGdAlO4 disordered crystal with ultra-broad emission spectra around 2 μm was achieved successfully by modulating the emission intensities of Tm3+ and Ho3+ ions to the same level. The FWHM of the absorption spectra at 793 nm for the <001> and <100> directions are 18.69 and 19.44 nm, respectively, which is beneficial for commercial laser diode pumping. More importantly, the FWHM of the emission spectrum is 264 nm, which is the widest one reported in the previous literature. The results indicate that the Tm, Ho:CaGdAlO4 crystal with its broader spectra has the potential to generate an ultrashort pulse laser. [ABSTRACT FROM AUTHOR]

A nonlocal phase-field crystal (NPFC) model is presented as a nonlocal counterpart of the local phase-field crystal (LPFC) model and a special case of the structural PFC (XPFC) derived from classical field theory for crystal growth and phase transition. The NPFC incorporates a finite range of spatial nonlocal interactions that can account for both repulsive and attractive effects. The specific form is data-driven and determined by a fitting to the materials structure factor, which can be much more accurate than the LPFC and previously proposed fractional variant. In particular, it is able to match the experimental data of the structure factor up to the second peak, an achievement not possible with other PFC variants studied in the literature. Both LPFC and fractional PFC (FPFC) are also shown to be distinct scaling limits of the NPFC, which reflects the generality. The advantage of NPFC in retaining material properties suggests that it may be more suitable for characterizing liquid–solid transition systems. Moreover, we study numerical discretizations using Fourier spectral methods, which are shown to be convergent and asymptotically compatible, making them robust numerical discretizations across different parameter ranges. Numerical experiments are given in the two-dimensional case to demonstrate the effectiveness of the NPFC in simulating crystal structures and grain boundaries. [ABSTRACT FROM AUTHOR]

In this paper, it is found that taking a semitransparent melt, influences c–m interface shape, heat transfer, melt flow and von Mises thermal stress distributions, therefore the quality of the grown crystal. As a result, when absorption coefficients of both melt and crystal change from transparent to opaque case, the c–m interface convexity reduces from 12.5 to 5.8 mm, its shape becomes more convex toward the melt, and the maximum von Mises thermal stresses decreases from 69.55 to 13.8 MPa. For the second study, where the crystal absorption coefficient is fixed at 20m−1$20\ {{\mathrm{m}}}^{ - 1}$, the c–m interface convexity increases with the increase in melt absorption coefficient. The maximum and minimum von Mises stresses for the case 100m−1$100\ {{\mathrm{m}}}^{ - 1}$ are low compared to other values; then the grown crystal has a good quality. [ABSTRACT FROM AUTHOR]

High‐quality perovskite (PVK) films is essential for the fabrication of efficient and stable perovskite solar cells (PSCs). However, unstable colloidal particles in PVK suspensions often hinder the formation of crystalline films with low defect densities. Herein, ethylenediaminetetraacetic acid (EDTA) as a colloidal stabilizer into lead iodide (PbI2) is introduced colloidal solutions. EDTA forms chelated complexes with Pb2+, enhancing the electrostatic repulsion and steric hindrance between colloidal particles. This stabilizes the particles and inhibits disordered motion (Brownian motion) and excessive aggregation. As a result, PbI2 films with a uniform hole distribution are formed, providing ample pathways for subsequent PVK film growth and sufficient space. During the film formation process, the replacement of molecules by formamidinium iodide (FAI) and EDTA slows down crystallization, ultimately leading to PVK films with large grain sizes and low defect density. By using this approach, champion power conversion efficiencies (PCEs) of 24.05% for FA0.97Cs0.03PbI3 PSC, 11.08% for CsPbBr3 PSC, and 25.19% for FA0.945MA0.025Cs0.03Pb(I0.975Br0.025)3 PSC are achieved. Moreover, the EDTA‐based FA0.97Cs0.03PbI3 device retains over 90% of its initial PCE after 1000 h at the maximum power point (MPP) under continuous illumination. [ABSTRACT FROM AUTHOR]

Despite the ongoing breakthroughs in power conversion efficiency (PCE) of perovskite solar cells (PSCs), the presence of inherent defects in perovskite films remains the predominant hurdle impeding the further progress of this promising photovoltaic technology. Herein, we propose a straightforward yet highly effective additive strategy to passivate the bulk defects of perovskite films. Specifically, based on the two-step deposition method, a functional polymer poly(2-ethyl-2-oxazoline) (PEOXA) was introduced into the PbI2 precursor solution, facilitating the formation of the PbI2-dimethyl sulfoxide phase. This solvate facilitates subsequent intercalation reactions with organic cations, resulting in the formation of high-quality perovskite films. Additionally, due to its abundant active sites and larger molecular size, PEOXA forms a three-dimensional network structure at the perovskite grain boundaries, effectively connecting the grains and suppressing ion migration. The C = O groups in PEOXA passivate the uncoordinated Pb2+ defects at the grain boundaries, inhibiting non-radiative charge recombination in the bulk. As a result, the device PCE increased from 22.02% to 24.27%. Furthermore, the PEOXA-based PSCs exhibited excellent operational stability, retaining 86% of the initial efficiency after continuous operation for 1500 h. [ABSTRACT FROM AUTHOR]

Millimetre-scale rhombohedral PCBM crystals were fabricated on multiple substrates, including metalised glass and polymer. The multi-substrate fabrications granted the ability of characterising the crystals composition, magnetically, electrically, and mechanically. Colossal crystals were fabricated with or without P3HT, elucidating novel capabilities of the crystals for flexible and wearable electronics applications. The lone PCBM crystals were characterised for their optical and mechanical properties, whereas the P3HT coated crystals have notable magnetic and conductive performances. The substrate type played a crucial role in property-map of this organic framework, including crystal growth and segregation. The PCBM crystals combined with P3HT hold a promising future for organic photovoltaics and magnetic systems. [ABSTRACT FROM AUTHOR]

Stereoselective inhibition aided by "tailor‐made" polymeric additives is an efficient approach to obtain enantiopure compounds through conglomerate crystallization. The chemical and configurational match between the side groups of polymers and the molecules of undesired enantiomer is considered to be a necessary condition for successful stereoseparation. Whereas in this contribution, we present an effective resolution of chiral pharmaceuticals by using cellulose acetates as the additives, which stereoselectively reside on the specific crystal faces of one enantiomer and inhibit its crystal nucleation and growth through helical pattern and supramolecular interaction complementarity. An investigation of nimodipine serves as a case study to highlight the novelty of this strategy wherein R‐crystals exhibiting an impressive enantiomeric excess value of 97 % can be attained by employing a mere 0.01 wt % cellulose acetate. Guaifenesin and phenyl lactic acid are also well‐resolved by utilizing this methodology. Our work not only brings about a brand‐new design strategy for "tailor‐made" additives, but will also promote the further exploration of the endless potential for utilizing natural biomolecules in chiral recognition and resolution. [ABSTRACT FROM AUTHOR]

The generation of sub-grains during the preparation of AlN crystals by physical vapor transport (PVT) method can reduce crystal quality, and even lead to the development of polycrystallization. In this paper, the generation and evolution of sub-grains were studied by adjusting the thermodynamic and kinetic growth conditions, and effective suppression methods were proposed to regulate crystal growth mode. The experimental results show that the large temperature fluctuation leads to the large fluctuation of the gaseous substances supersaturation on the crystal surface. It promotes the formation probability of highindex facets, which are difficult to achieve perfect coalescence due to non-uniformity. The influence of the transport path of gaseous substances on the crystal growth mode under the condition of a stable temperature field was also studied. The experimental and simulation results show that during the crystal growth under the traditional crucible structure, the transmission path of gaseous substances migrates from the edge to the center on the crystal surface, which is opposite to the direction of the growth step. The crystal surface is prone to forming step clusters and evolving into Stranski-Krastanov growth mode. A novel crucible was designed to enable the migration of gaseous substances along the crystal growth step direction, which met the basic conditions of layer-by-layer growth. The experimental results of growth temperature from 2 200 ℃ to 2 300 ℃ show that as the decrease of temperature, crystal growth exhibits c-axis dominant growth, and lateral expansion capability decreases. As the temperature increases, the lateral expansion capability increases, but the probability of the formation of high-index crystal facets increases continuously. When the temperature is about 2 250 ℃, the two reach a balance, which is suitable for the suppression and elimination of sub-grains. Combined with BCF theory analysis, reducing the supersaturation enhances the two-dimensional tiling ability of screw dislocation-driven growth, and increases the growth step width, which is conducive to dispersing sub-grain boundaries into step flow. The optimized experimental results show that the Stranski-Krastanov growth mode gradually changes to a screw dislocation-driven growth mode, and the sub-grains are gradually annihilated. The high-quality AlN crystals were obtained, with an X-ray single crystal rocking curve full width at half maximum values of 58″ on AlN (0002) surface, a Raman spectrum E2 (High) full width at half maximum value of 3. 3 cm-1, and a dislocation density on the crystal surface of 2. 87 ×103 cm-2. [ABSTRACT FROM AUTHOR]

In this study, single crystals of (K1−xNax)NbO3 are grown by the self-flux crystal growth method and their phase transitions are studied using a combination of Raman scattering and impedance spectroscopy. X-ray diffraction shows that single crystals have a perovskite structure with monoclinic symmetry. Single crystal X-ray diffraction shows that single crystals have monoclinic symmetry at room temperature with space group P1211. Electron probe microanalysis shows that single crystals are Na-rich and A-site deficient. Temperature-controlled Raman scattering shows that low temperature monoclinic-monoclinic, monoclinic-tetragonal and tetragonal-cubic phase transitions take place at −20 °C, 220 °C and 440 °C. Dielectric property measurements show that single crystals behave as a normal ferroelectric material. Relative or inverse relative permittivity peaks at ~−10 °C, ~230 °C and ~450 °C with hysteresis correspond to the low temperature monoclinic-monoclinic, monoclinic-tetragonal and tetragonal-cubic phase transitions, respectively, consistent with the Raman scattering results. A conduction mechanism with activation energies of about 0.5–0.7 eV was found in the paraelectric phase. Single crystals show polarization-electric field hysteresis loops of a lossy normal ferroelectric. The combination of Raman scattering and impedance spectroscopy is effective in determining the phase transition temperatures of (K1−xNax)NbO3. [ABSTRACT FROM AUTHOR]

The decades-long paradigm of continuous and perpetual lamellar twisting constituting banded spherulites has been found to be inconsistent with several recent studies showing discontinuity regions between consecutive bands, for which, however, no explanation has been found. The present research demonstrates, in three different semicrystalline polymers (HDPE, PEG10000 and Pluronic F-127), that sequential transcrystallinity is the predominant mechanism of banded spherulite formation, heterogeneously nucleated on intermittent self-shear-oriented amorphous layers excluded during the crystals' growth. It is hereby demonstrated that a transcrystalline layer can be nucleated on amorphous self-shear-oriented polymer chains in the melt, by a local melt flow in the bulk or in contact with any interface—even in contact with the interface with air, e.g., in contact with an entrapped air bubble or at the edges of the sample—or nucleated following the multiple directions and orientations induced by a turbulent flow. The bilateral excessive local exclusion of amorphous non-crystallizable material, following a short period of initial non-banded growth, is found to be the source of dislocations leading to spirally banded spherulites, through the transcrystalline layers' nucleation thereon. The present research reveals and demonstrates the sequential transcrystalline morphology of banded spherulites and the mechanism of its formation, which may lead to new insights in the understanding and design of polymer processing for specific applications. [ABSTRACT FROM AUTHOR]

This study compares the efficiency of commercially available sorbitol-based clarifying agent (NA) and varying amounts of long chain-branched polypropylene (LCBPP) acting as a specific α-nucleating agent for linear polypropylene (PP). The sorbitol-based clarifying agent, 1,3;2,4-bis(3,4-dimethyl benzylidene)sorbitol (Millad 3988), in concentration 0.2 wt%, and LCBPP in the concentration of 1, 2, 5 and 10 wt% were mixed into PP. The comparison of the effect of NA and long branches under isothermal conditions on the crystallization process, crystallinity and polymorphic composition was realized by differential scanning calorimetry and wide-angle X-ray scattering. The addition of long chain-branched polypropylene, even at the lowest concentration, performs better at higher crystallization temperatures and has a superior effect on the crystallization process, crystallization rate and overall crystallization than the addition of NA. [ABSTRACT FROM AUTHOR]

Bis-[2-(3,4-dihydroxyphenyl)-4,5-diphenyl-1H-imidazol-3-ium] Oxalate ethanol solvate crystal has been isolated from slow solvent evaporation method and the structure was characterized by FT-IR, NMR and Single crystal XRD. The compound crystallizes in the triclinic space group P 1 ¯ with a = 7.7925(16), b = 10.716(3), c = 13.952(3), α = 106.545(5), β = 97.514(5), γ = 110.152(5), V = 1014.0(4) Å3 and Z = 1. The single crystal X-ray data of the compound confirms two proton transfers from an oxalic acid to the pyrimidine-type-nitrogen of two separate imidazole rings. The structure and symmetry of the Imidazolium Oxalate is dictated by N–H⋯O and O–H⋯O hydrogen bonding interactions and are confirmed by hydrogen bonding analysis and hirshfeld surface analysis. The partial double bond character in the imidazolium ring confirms delocalization across the molecular framework. The partial double bond character of the C–O bonds also confirms delocalization in the oxalate anion. The crystal is 3-dimensional structure, with crystal growth in all the crystallographic axis. Computational analysis [DFT, B3LYP/6-311G(d,p)] reveals close correlation of the constrained optimized structure with the experimental data. Imidazolium oxalate crystal form by the protonation of Imidazole compound and complex formation with oxalate ion. [ABSTRACT FROM AUTHOR]

In vitro biomineralization, carried out under laboratory conditions, provides scope for highly controlled crystallization events, at different stages of the formation reaction. This crystallization control is exerted using foreign substances or additives, which are usually organic compounds. Here, we have shown how with the use of homeopathic medicine Symphytum Q, the morphology of calcium carbonate is changed from its rhombohedral, the most stable morphology to spherical morphology, while the phase remains the same. A study has also been done on the formation of gypsum with varying parameters. [ABSTRACT FROM AUTHOR]

Monopotassium orthophosphate (MPOP) crystals in pure form and monopotassium orthophosphate crystals in doped form with non-essential amino acid L-serine (LSMPOP) are obtained by implementing slow evaporation solution growth techniques. The peaks of powder XRD graphical output, while comparing with the powder XRD pattern of pure MPOP, is found that 2θ values shifted slightly for L-serine-doped MPOP and this suggests that the formation of parent material is slightly disturbed by the dopant L-serine. The lattice constant and other crystal characteristics like volume, space group crystal system were analysed in detail by single crystal X-ray diffraction investigations and it is found that it belongs to I-42d space group and tetragonal structure. The infra-red Fourier transforms' spectral studies give information about the functional groups present in the pure and L-serine-doped parent material MPOP. The properties like optical energy gap, lower cut-off wavelength and transmittance were given by ultraviolet visible spectral inspections and the cut-off wavelength is found to be 382 nm for MPOP and 385 nm for LSMPOP, the band gap is found to be 2.85 eV for MPOP and 3.03 eV for LSMPOP. The microhardness of the title materials are calculated by Vickers microhardness studies. The electrical behaviours of MPOP and LSMPOP, such as dielectric constant, ac conductivity, impedance spectroscopy, activation energy are diagnosed and calculated by dielectric analysis. [ABSTRACT FROM AUTHOR]