Internal Crystal Research Articles

Enhancing metal halide perovskite LED performance by minimizing ion migration through the design of a mixed 2D(RP+DJ)/3D active layer structure

Low dimensional perovskite has attracted much research attention in recent years due to its unique quantum well structure and enhanced stability. Although quasi-2D perovskites show great potential for light-emitting diodes due to their impressive performance, there are still challenges in achieving uniform n-phases and stable internal crystal structures in films. These inconsistencies can lead to reduced performance in LED devices. The fabrication of 2D/3D mixed structures has shown great potential for achieving efficient energy transfer from high band gap to low band gap and stable LEDs. In this work, the effect of 2D perovskite as an additive on the morphological, optical and optoelectronic properties of 3D MAPbBr3 perovskite was investigated. The 2D/3D mixed structure with 2D Ruddlesden-Popper (RP) phase and Dion-Jacobson (DJ) phase containing different concentrations of (OA)2PbBr4 and (BDA)PbBr4 perovskites was investigated. The effect of concentration on the crystal structure, quality and optical properties of perovskite films was also studied. Furthermore, we have mixed RP and DJ phases to preparing mixed phase 2D perovskite. The optimal concentrations of the three phases of 2D/3D mixed perovskite structures (x=20 %) were determined based on their PLQY and used as the active layer in the fabrication of LEDs. The mixture of 2D and 3D, led to a reduction in holes, defects and a subsequent increase in PLQY. The LEDs based on 2D(RP+DJ)/3D mixed perovskite, exhibited remarkable stability, with its luminance decreasing from 4639 cdm−2 to 3197 cdm−2 over a period of 15 days. This represents a 68 % retention of its initial brightness. The results show the significant reduction in hysteresis for the 2D/3D perovskite device with a mixed phase cation (RP+DJ). This indicates that the mixed cation approach is highly effective in suppressing ion migration within the perovskite layer.

Oxygen vacancy-assisted construction of phosphorus-doped layers to improve the lithium storage performance of T-Nb2O5

T-Nb2O5 is a promising anode material for high power density lithium-ion batteries (LIBs) due to its fast lithium storage capacity and safe lithiation potential. However, its practical application is hindered by its low electronic conductivity. In this work, we improved the electrochemical performance of T-Nb2O5 by surface P-doping and the N-doped carbon substrate. Surface P-doping guided by defects enhances the electronic conductivity of the material, which can synergize with N-doped carbon substrates to form a conductive network and accelerate the lithiation/delithiation process. More importantly, surface P-doping does not destroy the internal crystal structure of the material, ensuring the stability of the Nb2O5 during the charge/discharge process. When used as the anode for LIBs, the Nb2O5-P/N-C exhibits great cycling stability and high-current charge/discharge performance. The specific capacity of Nb2O5-P/N-C exceeds 116 mAh g−1 after 1000 cycles at 1000 mA g−1. This work presents a novel approach to improve the electrochemical performance of T-Nb2O5.

Liquid Crystal Ordering in Densely Packed Colloidal Suspensions of Highly Anisotropic Monolayer Nanosheets

Monolayer nanosheets of zirconium phosphate in aqueous suspension exhibit short-range repulsion and long-range attraction, producing, at overall volume fractions larger than about half a percent, phase separation into higher-concentration liquid crystal and lower-concentration isotropic regions. At high concentrations, this phase separation takes the form of an emulsion of condensed, liquid-crystalline droplets, which anneal to form lens-shaped tactoids. These tactoids provide an opportunity to study the liquid crystal ordering of inorganic nanosheets in the limit of large shape anisotropy (diameter/thickness~400) and high packing fraction (volume fraction ≳ 70%). The internal liquid crystal structure of the tactoids remains nematic even under conditions that would usually favor ordering into lamellar smectics. Local lamellar ordering is suggested by short-range, smectic-like layer correlations, but a full transition into a smectic phase appears to be inhibited by the nanosheet edges, which act as a perturbative population of dislocation loops in the system of layers. Under conditions of thermal equilibrium, the nanoplates organize positionally to enable bend deformation of the director, a hallmark of the nematic phase and its principal distinction from the smectic, where bend must be expelled.

In-depth approach and establishment from a structural perspective of LiFePO4 cathodes for lithium-ion batteries by a two-step sintering

Most synthesis of olivine LiFePO4 (LFP) studies have emphasized the importance of a two-step sintering process for the formation of a uniform carbon coating. However, in this study, it is found that, as an advantage of the two-step sintering process, stable carbonization not only improves lithium-ion conductivity by forming a coating layer but also increases the uniformity of the internal crystal structure. In addition to basic crystallinity and structure analysis using X-ray diffraction (XRD), in-depth calculations are performed to explain the formation mechanism of crystal structure according to the two-step sintering process and the temperature of the first sintering step. In particular, lattice defects and structural uniformity are closely investigated from the crystal structure perspective by comparing lattice micro-strain and dislocation density. Improvement in lithium-ion conductivity from structural uniformity is also demonstrated through cyclic voltammetry (CV) analysis. As a result, it is confirmed that LFP, which undergoes a high-temperature two-step sintering, has high capacity and excellent cycle retention at high rates. Furthermore, ex-situ XRD analysis demonstrates the performance difference according to lithium-ion mobility by comparing the LiFePO4/FePO4 two-phase transformation reaction of two-step sintered LFP and the plateau stability during charging.

Fire-resistant and mechanically-robust phosphorus-doped MoS2/epoxy composite as barrier of the thermal runaway propagation of lithium-ion batteries

Thermal runaway propagation (TRP) is an utmost safety issue in battery modules owing to its derivative accidents of fire or explosion. This study develops a novel flame-retardant epoxy resin (EP) board to prevent the battery TRP. The phosphorus doped MoS2 nanowires (PR-MoS2) is designed and incorporated into EP matrix to acquire EP/3.0 PR-MoS2 composite. The composite shows 159.4 % increase in char yield, 56.7 % decrease in peak heat release rate, 56.6 % reduction in peak CO production rate. By using EP/PR-MoS2-3 (EP/3.0 PR-MoS2 composite with thickness of 3 mm) between 103450-pouch cells, TRP can be effectively stopped. Meanwhile, the temperature of surviving battery remains below 100 °C. Of note, the minimum changes in internal crystal structure, chemical composition and electrochemical characteristics are discerned for the surviving battery. This research will offer inspirations for the design of TRP suppression materials, guaranteeing the safety the battery.

In situ X-ray diffraction and thermal simulation of material extrusion additive manufacturing of polymer

Material extrusion additive manufacturing (AM) has gradually become a dominant technology for the fabrication of complex-designed thermoplastic polymers that require a higher level of control over the morphological and mechanical properties. The polymer internal crystal structure formed during the AM process can present significant impacts on the mechanical properties of the individual filaments, as well as the whole structure. Currently, limited details are known about the crystal structure evolution during the material extrusion AM processes of polymers. A novel in situ synchrotron X-ray diffraction (XRD) experimental configuration was developed enabling us to capture the material evolution data throughout the extrusion AM process. The in situ time-resolved data was analysed to reveal nucleation and crystallization sequences during the continuous deposition, with the aid of both complimentary numerical simulations and post-process (ex situ) characterisations. The thermal simulations supported the prediction of the filament temperature profile over time and location during the AM process, while ex situ characterisations validated the correlation between polymer crystallinity (resulting from printing parameters) and corresponding mechanical properties. The results obtained from varied process parameters suggest that the processing temperature has a dominant influence on the crystal microstructure evolution compared to the deposition velocity. A lower processing temperature just above the melting temperature permitted favourable crystallization conditions. The overall analysis demonstrated prospects for enhancing polymer AM, to engineering mechanically hierarchical structures through correlative investigations.

Study on the effect of heat treatment on the structure, mechanical and electrical properties of alumina fiber insulation

In this paper, the heat treatment of alumina fiber was studied. The infiltration agent on the fiber surface was removed after heat treatment at 450 °C for 6 h. TG-DSC, scanning electron microscope, x-ray diffraction, Fourier infrared spectrometer, energy dispersive spectrometer, and patterning were used to analyze the thermal weight loss, fiber surface morphology, crystal structure, and composition of alumina fibers. The results show that the aluminum oxide fiber has excellent temperature resistance and does not undergo crystal phase transformation during thermal weight loss. After heat treatment, the fiber surface infiltration agent ablates and dissolves from the fiber surface, and the internal crystal structure of the fiber remains stable. The tensile testing machine was utilized to test the breaking strength of alumina fiber. The fiber still maintained high strength after heat treatment, and the retention rate of breaking strength was greater than 74%. ZC-90G high insulation resistance measuring instrument and WDY-Ⅱ automatic voltage tester were utilized to analyze the insulation resistivity and breakdown strength of alumina fiber before and after heat treatment. The results show that heat treatment can effectively improve the insulation performance and breakdown strength of alumina fiber.

Study on the soft magnetic properties, corrosion, and wear resistance of Ni–Co–W coatings deposited via laser-assisted electrochemical technique: Potential applications in advanced electromagnetic devices

Ni–Co–W alloy possesses several advantages, including exceptional hardness, outstanding wear resistance, and remarkable high-temperature resistance. The coating exhibits favorable soft magnetic performance when the Co content is high. This study combines the introduction of Co element and laser irradiation to explore the changing mechanisms in the soft magnetic properties, corrosion resistance, and wear resistance. Coatings are electrochemically deposited on copper substrates employing a pulsed current, and a Ni–Co–W coating is assisted-deposited utilizing a picosecond laser with a single pulse energy of 10μJ. The experimental results reveal that when 12 g/L of CoSO4·7 H2O is added to the electrolyte, the Co elements significantly improve the soft magnetic properties of the Ni–Co–W alloy. Meanwhile, the reduction of WO42− is also promoted and the W content is increased (nearly 2.6 times, 1.95 Wt%), thereby obtaining microhardness, corrosion resistance, and wear resistance superior to Ni–W. Laser irradiation effectively increases the W content (nearly 2.3 times, 4.52 Wt%) while reducing surface defect. The increased W content alters the internal crystal structure and refines the grain. Moreover, laser irradiation significantly improves the soft magnetic properties (a 33.17 % increase in Ms, a 12.97 % increase in Hc, and a 5.66 % increase in Mr). This study achieves soft magnetic coatings with excellent corrosion and wear resistance through a laser electrochemical deposition process. It provides new processing ideas and methods for preparing soft magnetic alloy coatings and has broad application prospects in magnetic thin film storage devices and high-frequency electromagnetic devices.

Evaluation of Ammonium Nitrate(V) Morphology and Porosity Obtained by SEM and Tomography Imaging.

This paper presents an evaluation of the morphology of fertilizer-grade and prill-grade ammonium nitrate(V). All samples were analyzed using X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and tomography techniques. The XRD results revealed that despite various provenances, all samples exhibited similar Pmmm symmetry and diffraction patterns. SEM images indicated that prill ammonium nitrate(V) showed a more complex external and internal crystal structure than fertilizer-grade counterparts. Furthermore, tomography analysis revealed that each prill ammonium nitrate(V) sample demonstrated distinct porosity characteristics, including varying pore sizes and distribution patterns. Both methods confirmed that fertilizer-grade ammonium nitrate(V) in the cross-section had a pumice structure, and porous prill ammonium nitrate(V) had a rather complex structure, with a central cavity observed only in the case of Sample 4. The appearance of a central cavity can be explained by the different conditions or manufacturing processes of porous prill ammonium nitrate(V). Moreover, the fertilizer-type ammonium nitrate(V) exhibited the lowest surface-to-volume ratio of ca. 21% compared to the porous-type ammonium nitrate(V). This, together with the lowest surface area of ca. 116 mm2, confirmed the lowest absorption capacity of the fertilizer-grade ammonium nitrate(V) disclosed by the ammonium nitrate(V) producer.

Controlled phase distribution of quasi-2D perovskite enables improved electroluminescence

Quasi-two-dimensional (quasi-2D) perovskites are increasingly explored for integration into light-emitting diodes (LEDs) as light-emissive layers. However, the quasi-2D perovskite films likely exhibit non-uniform dimensional phase distribution and irregular internal crystal structures. These characteristics are known to contribute to undesirable effects, including non-radiative recombination losses and radiative recombination in perovskites of various dimensions, impeding the realization of efficient electroluminescence and high color purity in LEDs. In this study, we present an investigation on the correlation between the dimensional distribution of quasi-2D perovskites and charge carrier behavior by modulating anti-solvent dripping during the film fabrication processes. We provide a comprehensive analysis of the impact of controlled dimensional distribution on charge injection and recombination processes associated with the performance of quasi-2D perovskite LEDs. Our work emphasizes the crucial role played by controlled dimensionality in quasi-2D perovskites in realizing efficient and stable perovskite-based LEDs.

Abnormal enrichment of Th and U in melanosome of migmatite in Jivumdnubanda, Eastern Dharwar Craton, India: A unique occurrence in the world

The Neoarchaean (∼2.7Ga) migmatite melanosome of Jivumdnubanda area comprises anomalous radioactive elemental concentration. Significant amount of Th (68.54–290.85 ppm) and U (29.68–114.47 ppm) is observed within biotite-rich melanosome as inclusions. Radioelements are concentrated in certain accessory minerals e.g., allanite, apatite, xenotime and zircon. Leucosomal counterparts are devoid of such higher radioactive elemental concentration, which makes the study significant because the incompatible elements as well as the accessory minerals tend to go into the melt phases more preferentially. Each component of migmatite e.g., melanosome, leucosome and the diatexites are studied in detail from outcrops, under an optical microscope and by geochemical analysis. Structural deformation aspects are also taken care along with granite age determination to link the diatexite with anatexis timing. It is found that the migmatites formed around a pressure of ∼600 MPa correspond to a ∼20–22 km crustal depth when the hydrous mineral breakdown led to ∼50 % melting of evolved TTG protolith. Radiation-induced damage of the accessory minerals due to alpha decays destroyed the internal crystal structures at places. This metamictization and associated radiation damage of more or less refractory minerals along with deformation associated grain-scale fractures make easier to release mobile uranium during hydration and associated alteration at later stage. The presently observed radioactive elemental concentrations are the remnants left behind in the melanosome after leaching out of significant uranium.

Shish‐kebab structure evolution of HDPE/UHMWPE during hot drawing

AbstractUsing a solution‐mixing method, this research aimed to fabricate high‐density polyethylene (HDPE)/ultra‐high molecular weight polyethylene (UHMWPE) composite materials with uniform dispersion. By incorporating a small quantity of UHMWPE as a nucleating agent, additional contact points were introduced to enhance the crystallization rate of the HDPE matrix. Thermal stretching experiments were conducted on composite systems with varying UHMWPE contents and molecular weight additions at different temperatures. Elevating the stretching temperature was found to decrease the yield strain and yield strength, extend the stage of tensile plastic deformation, and diminish the overall mechanical properties of the composite material. Notably, stretching at temperatures ranging from 90 to 110°C accentuated the development of internal crystal orientation structures. Under low strain conditions, crystal slip was observed to be concentrated, with single crystals undergoing continuous stretching and breaking, resulting in a decrease in the long period. Conversely, at high strains, the induced formation of oriented lamellar structures was observed.Highlights Prepared HDPE/UHMWPE blends by UHMWPE with varying molecular weights. Analyzed the alterations in the HDPE/UHMWPE blends' internal crystal structure. Influence of UHMWPE addition, temperature on the evolution of crystal structure.

The multifunctional flexible conductive viscose fabric prepared by thiol modification followed by copper plating

Based on the current rapid development of electronic products, the development of light-weight, processable, environmentally friendly, long-life, durable, less corrosive, and tunable conductive composite materials with multiple applications may be the development direction of next-generation electronic devices. In this work, for the first time, we employed 3-Mercaptopropyltrimethoxysilane (3-MT) to modify viscose nonwovens and enhance the copper plating process. The prepared samples were characterized by Fourier transform infrared, Wide-angle X-ray diffraction (WAXD), scanning electron microscope + energy dispersive X-ray spectroscopy (SEM + EDS), thermogravimetric analysis (TGA), electrical resistivity, anti-corrosion, Joule heating, and electromagnetic interference (EMI) shielding. Results showed that 3-MT was covalently bound to the viscose surface through hydrolysis and condensation reactions and introduced SH groups. WAXD confirmed that the thiol modification did not change the internal crystal structure of viscose and copper ions. TGA and surface morphology analysis confirmed that the modified viscose promoted the deposition of metal particles in the copper plating process due to the affinity of thiol to metal so that copper particles almost completely wrapped the viscose fibers. In addition, 3MT@Cu@Viscose exhibits extremely low surface and volume resistivity (346.6 and 333.2 mΩ·m), improved corrosion resistance (corrosion rate reduced by 58% compared to the unmodified sample), fast Joule heating response (within 10 s) in low voltage (1 V) and excellent EMI shielding effectiveness (EMI SE > 50 dB). It showed great potential in future multi-functional electronic products such as electric heating sensors, smart clothing, and EMI shielding barrier.

Simulated HRTEM images of nanoparticles to train a neural network to classify nanoparticles for crystallinity.

Machine learning approaches for image analysis require extensive training datasets for an accurate analysis. This also applies to the automated analysis of electron microscopy data where training data are usually created by manual annotation. Besides nanoparticle shape and size distribution, their internal crystal structure is a major parameter to assess their nature and their physical properties. The automatic classification of ultrasmall gold nanoparticles (1-3 nm) by their crystallinity is possible after training a neural network with simulated HRTEM data. This avoids a human bias and the necessity to manually classify extensive particle sets as training data. The small size of these particles represents a significant challenge with respect to the question of internal crystallinity. The network was able to assign real particles imaged by HRTEM with high accuracy to the classes monocrystalline, polycrystalline, and amorphous after being trained with simulated datasets. The ability to adjust the simulation parameters opens the possibility to extend this procedure to other experimental setups and other types of nanoparticles.

Multifunctional ammonium salts synergizing etching and passivation capability enable efficient deep-blue CsPbBr3 nanoplates

2,6-Diaminopyridinium hydrobromide has dual functions of etching and passivation. It can peel off the outer layers and simultaneously passivate the internal crystal structure, ultimately achieving high-performance deep blue CsPbBr3 NPLs.

Theoretical investigation of the growth of GaAs on Si(001), Si(110), Si(111), Si(113) and Si(331)

The atomic structure of the first atomic layers of GaAs over Si(hhl) substrates were studied by ab initio calculations employing the density functional theory (DFT). Layered converged Si(hhl) supercells were used to investigate the interfacial interaction with the first Ga/GaAs and As/GaAs layers. Formation energies and volumetric charge densities differences confirms the stronger tendency of the As atoms, compared to Ga atoms, to form bonds with the different Si(hhl) surfaces. We confirm the reported experimental order sequence Si(111) > Si(001) > Si(110) in internal crystal structure quality of GaAs growth via the calculation of the interfacial energy, work of adhesion and total charge transfer. From this work, we expand the sequence in internal crystal structure quality as Si(111) > Si(331) ≥ Si(001) > Si(113) ≥ Si(110).

Three-dimensional observation of porous materials prepared from iron tailings and their pore wall site adsorption function

Porous materials are widely used to treat phosphorus-containing wastewater due to their structural characteristics and loading site functionality. The use of iron tailings as a raw material during the preparation of these materials can effectively reduce production costs. In this study, a porous material was prepared according to a one-step method using solid waste iron tailings. High-temperature phase transition technology was used to construct crystallographic sites on the pore walls of the material to improve the phosphorus removal efficiency. The pore structure, pore wall characteristics, and internal crystal growth in the three-dimensional space of the material were characterized using X-ray microscopy (micro-CT) scanning, and the voxel data for the internal structural were analyzed. The results showed that the material had a clear internal skeletal structure, a uniform distribution of internal pores, and crystal phases in three-dimensional space. The pore ratio in the three-axis direction was greater than 50%, with connected pores accounting for more than 95% of the pores. The wall thickness distribution was uniform, but the pore size distribution and ellipticity ratio varied significantly due to the different pore structures and quantities. A connected structure was formed when the thin walls of adjacent pores ruptured, and there were magnesioferrite and hematite crystal sites with fractal growth in the pore wall framework. The adsorption capacity of the porous material for phosphorus pollutants was investigated using photometry, and the highest removal rate was found to be 68.13%. This analysis suggests that the presence of rough pore walls, a high specific surface area, and crystal sites within the pore walls enhance the adsorption performance of the material. Further research along this line could explore the potential of developing new low-cost materials for pollution treatment.

Effect of doping and defects on the optoelectronic properties of ZrSe2 based on the first principle.

Based on the first principles under the framework of density functional theory, it calculates the effect of vacancy defects in single Zr and single Se atoms and the replacement of Se atoms in ZrSe2 with O, Se, and Te atoms on the optoelectronic properties of monolayer ZrSe2, including geometry, energy band structure, electronic density of states, and optical properties. The doping of the three non-metallic atoms was n-type doping for the O and S atoms and p-type doping for the Te atom. Defects in the Zr atoms and O-atom doping significantly affect the peak reflectance and absorption coefficient of the ZrSe2 system. All Density Functional Theory calculations were carried out using the CASTEP module in the Materials-Studio (MS) software. The generalized gradient approximation plane-wave pseudopotential method and the Perdew-Burke-Ernzerfhof (PBE) generalized function were used for structural optimization and total energy calculation of the defect and doping systems. After convergence tests, the plane wave truncation energy was set to 500eV, and the Brillouin zone K-point grid was set to 4 × 4 × 1. The atomic energy convergence criterion is 1.0 × 10-6eV/atom, the interatomic interaction force convergence criterion is 0.02eV/Å, the maximum atomic displacement convergence criterion is 0.001Å, and the internal crystal stress convergence criterion is 0.05 GPa. In order to avoid the influence of the interaction forces between the layers, a vacuum layer of 15Å is placed in the Z-axis direction.

Effect of unpaired electron number elements (Al, Cr, Mn) doping in Fe2O3 on ortho to para hydrogen conversion at 77 K

Para hydrogen (p-H2), as a low-energy spin isomer of hydrogen molecule, has an important significance in the storage and transportation of liquid hydrogen. The ortho hydrogen (o-H2) to p-H2 conversion catalyst accelerates the intrinsically slow o-H2 to p-H2 conversion and becomes an essential component of the hydrogen liquefaction process. In this paper, doped Fe2O3 with different hetero elements (X-FO, X = Al, Cr, Mn) are prepared by a simple co-precipitation method to explore the effect of different unpaired electron numbers in doping elements on catalytic performance. It is shown that the disorder in the internal crystal structure of X-FO caused by doping of hetero elements is the main reason for the increased performance of X-FO, as this leads directly to an increase in the internal magnetic disorder. The catalytic performance is enhanced with the increase in the number of unpaired electrons in doping elements. Mn-FO with high unpaired electron number exhibits optimal catalytic performance. When the hydrogen flow rate is 100 mL min−1, p-H2 content is 49.45 % after catalytic conversion at 77 K. In this paper, a simple method is adopted, which has advantages in terms of production process and cost, and provides experimental support for the large-scale production of catalysts.

Effect of Crystal Transformation on the Intrinsic Defects and the Microwave Absorption Performance of Mo2 TiC2 Tx /RGO Microspheres.

The nitrides and carbides of transition metals are highly favored due to their excellent physical and chemical properties, among which MXene is a hot research topic for microwave absorption. Herein, the controlled preparation of 3D Mo2 TiC2 Tx -based microspheres toward microwave absorption is reported for the first time. With the merits of the performances of both reduced graphite oxide (RGO) and MXene sufficiently considered, the influence of carbonization temperature on the internal crystal structure and the effective microwave-material interaction surface of the prepared Mo2 TiC2 Tx /RGO is systematically investigated. The structure-activity relationships relating the apparent morphology and crystal structure to the microwave absorption performance are deeply explored, and the wave absorption mechanism is put forward as well. The results show that the Mo2 TiC2 Tx /RGO-700 product obtained after heating treatment at 700 °C exhibits excellent microwave absorption performance, with the RLmin being up to -55.1 dB@2.1 mm@13.8GHz, and the corresponding effective absorption bandwidth covering 5.7GHz. The outstanding microwave absorption characteristics are attributed to the appropriate impedance matching, high specific surface area, rich intrinsic defects, desirable conductivity, and strong multipolarization capabilities. This work enriches the types of MXene-based composite absorbers and provides a new strategy for controlled preparation of high-performance 3D composite absorbers.