Changes In Lattice Parameters Research Articles

Experimental and theoretical study of size-dependent phase evolution in NaCl-KCl alloys

In the present investigation, the formation of nanocrystalline bi-alkali halide (NaCl+KCl) obtained by combined low temperature (cryomilling) with room temperature (RT) milling was reported. The cryomilling, which is endowed with special ability to accelerated fracture and form free ionic salt crystals, is utilized for rapid refinement. This is followed by RT milling to form biphasic nanocrystallites. The bi-phase formation with the time of milling was characterized using a scanning electron microscope (SEM) and transmission electron microscope (TEM). The change in lattice parameter and introduction of micro-strain in the lattice (due to cold work and bi-phase formation) have been characterized using X-ray diffraction and deduce using theoretical calculations. The investigation reveals the influence of milling time on the shape and size of the crystallites along with formation of biphasic NaCl-KCl crystallites with inner core being NaCl surrounded by KCl crystals. The KCl powder particles get deposited on the surface of NaCl crystals to maintain the charge neutrality during ball milling. The shape of NaCl undergoes change from cuboid to cuboctahedron with the progression of milling time due to plastic deformation induced roughing. The temperature-dependent mechanical behaviour and associated mechanism of the milled NaCl-KCl system were discussed and supported by the thermodynamic modal. It is evident, NaCl-KCl is phase separating system, which accentuated at nanosized and hence, the formation of biphasic crystalline structure is observed during combined cryo and RT milling.

The Influence of Fe-Doping on the Structural, Electrical and Magnetic Behavior of Mechanically Activated SrTiO3 Ceramics

This research focused on the structural, dielectric and magnetic properties of Fe-doped strontium-titanate (SrTiO3) ceramics prepared from mechanically activated powders. A solid-state method was used for powder preparation with mechanical activation times of 10, 30 and 120min. The SrTiO3 ceramics were doped with various iron(III) oxide (Fe2O3) contents of 1.5wt%, 3wt% and 6wt%. X-ray diffraction analysis showed the presence of structure distortion due to ion substitution which caused changes in lattice parameter. For samples activated for 30 and 120min Fe ions were predominantly incorporated onto Sr sites for 3wt% Fe2O3, while for 6wt% Fe2O3 Fe ions were predominantly incorporated onto Ti sites. Microstructural analysis showed that the 120min activated sample (6wt% Fe2O3) had the highest homogeneity and bulk density (4.75gcm-3). Also, this sample exhibited multiferroic behavior as a consequence of the incorporation of Fe ions onto Ti sites in the structure, where magnetic properties are induced by doping without significantly impairing the dielectric properties. Based on these results, the optimal electrical and magnetic properties of SrTiO3 ceramics can be achieved by the appropriate choice of mechanical activation time and dopant concentration.

Nanostructured spinel ferrites: A comprehensive study on the synthesis, characterization, and magnetic properties of Zn and Mn substituted magnetite nanoparticles produced through the co-precipitation method

Seven cubic spinel ferrite nanoparticles were successfully synthesized through the co-precipitation method. These nanoparticles include Fe3O4, Zn0.4Fe0.62+Fe23+O4, Mn0.4Fe0.62+Fe23+O4, Zn0.6Mn0.4Fe0.42+Fe1.63+O4, Zn0.4Mn0.6Fe0.42+Fe1.63+O4, Zn0.4Mn0.4Fe0.22+Fe23+O4, and Zn0.4Mn0.4Fe0.42+Fe1.83+O4. The Rietveld method was used to analyze X-ray diffraction data, confirming that all samples have a single-phase cubic spinel structure. The presence of zinc and manganese ions in magnetite lattice leads to changes in lattice parameters and crystallite size, resulting in a range of 7–12 nm crystallite sizes. Fourier transform infrared spectroscopy (FT-IR) analysis of nanoparticles reveals two significant adsorption peaks at 560-576 cm−1 and 437-449 cm−1, corresponding to metal ion stretching vibrations at tetrahedral and octahedral sites. The X-ray photoelectron spectroscopy (XPS) analysis revealed the presence of iron, zinc, and manganese in various oxidation states. Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) images showed spherical, agglomerated nanoparticles. The study confirmed the elemental composition and mapping images of prepared samples using energy-dispersive X-ray spectroscopy (EDS). The magnetic properties of the synthesized nanoparticles were meticulously examined utilizing a vibrating sample magnetometer (VSM) at room temperature. A direct correlation is established between the structural alterations induced by Zn2+/Mn2+ and their subsequent effects on magnetic characteristics, specifically through the reallocation of cations and the mechanisms of electron hopping occurring at the B-sites. The structural modifications result in enhanced superparamagnetic behavior, exhibiting saturation magnetization values between 46.01 and 69.38 emu/g. The sustainable characteristics of these materials render them highly viable options for applications in environmental remediation and green technology.

Enhancing shielding efficiency of ordinary and barite concrete in radiation shielding utilizations

Concrete has been widely utilized as a radiation shielding material due to its properties and structural integrity. This study aims to evaluate the efficiency of ordinary concrete versus barite concrete as radiation shielding materials, focusing on the physical aspects and changes in crystal size lattice parameters after neutron irradiation. Specifically, the research investigates the shielding effectiveness of these materials across different grades (M15, M25, M35, and M45) against gamma-ray sources Cobalt-60 and Caesium-137. The methodology involves measuring the linear attenuation coefficient (μ), half value layer (HVL), tenth value layer (TVL), and mean free path (MFP). Additionally, X-ray diffraction (XRD) was employed to assess crystallite size and lattice parameter changes post-irradiation for neutron irradiation. Results indicate that incorporating barite as an aggregate significantly enhances the density and crystallite macroscopic properties of the concrete. Irradiation with Cobalt-60 and Cesium 137 revealed that ordinary concrete has a lower linear attenuation (μ) ranging from 0.172 to 0.195 cm−1, with consistent mass attenuation across all grades at 0.81 cm2/g. XRD analysis demonstrated a rightward shift in the SiO₂ and BaSO₄ peaks post-irradiation, signifying crystalline expansion. In terms of lattice parameters, the d-value showed a notable decrease of 0.10 after 48 h of irradiation in grade 25, while the most significant increase of 0.02 occurred after 24 h of irradiation in grades 15 and 45. In conclusion, barite concrete proves to be more effective for radiation shielding in nuclear facilities, whereas ordinary concrete is suitable for medical shielding, or facilities exposed to lower radiation doses.

Influence of Y Substitutions on the Structural and Magnetic Properties of Mn-Zn Ferrites

The ordinary solid-state reaction method has been used to produce polycrystalline Mn0.5Zn0.5Fe2–xYxO4. X-ray diffraction (XRD) and scanning electron microscopy (SEM) have been used to study the structural and surface morphology of the samples, respectively. The formation of cubic spinel crystal structure is observed in XRD patterns. The Nelson-Riley function is used to determine the lattice parameters. Vegard's rule is followed by the lattice parameter change with Y content in different Mn0.5Zn0.5Fe2–xYxO4. The x-ray density, and the bulk density both increase with Y content due to the higher atomic weight of Y compared to atomic weight of Fe, as well as porosity decreases. SEM micrographs demonstrate that the average grain size decreases with the increase of Y contents. When x = 0.05, the initial permeability shows maximum then starts to decrease for further increase of Y content. For the composition Mn0.5Zn0.5Fe1.95Y0.05O4, the relative quality factor (RQF) is found maximum (3477). With the increase of Y content, the peak value of the relative quality factor shifts to higher frequencies region which is the consequence of Snoek relation. Jagannath University Journal of Science, Volume 11, Number 1, June 2024, pp. 53−63

Bandgap tuning for transition metal oxides via PEGylation

Abstract Bandgap engineering is controlled manipulation of the bandgap of materials/meta-materials to achieve desired properties. The electrical and optical properties of materials are significantly affected by bandgap tuning; therefore, bandgap engineering is a powerful technique for designing electronic and optoelectronic devices. Compositional engineering, strain engineering, and nanoscience and technology are the three major fields associated with bandgap engineering. Any unique combination of this engineering can provide novel strategies to produce novel band-structured devices. In this method article, we have demonstrated how solvation energy can alter the bandgap energy, a fact that is generally ignored due to misconceptions about quantum/size confinement. Here, we prepare nanostructured transition metal oxides (Co3O4, CuO, and ZnO) with polyethylene glycol (PEG), and the method is termed PEGylation. We investigate the influence of PEGylation on the structural, electrochemical, and electronic nature of these oxides. It is observed that the bandgap tunability (7.33%) is maximum for ZnO. Our study suggests that band alteration is significantly correlated with the change in lattice parameters; however, it is orientation dependent as the correlation coefficient reduces to 0.85 from 1 for the change in lattice parameter b along the y-axis compared to the other two lattice parameters. Similarly, band alteration is also known to have some correlation with the electrochemical potential, but is surprisingly almost independent of size confinement.

Optical sensing and nonlinear optical properties of Cr-doped MoO3/PEDOT:PSS Nanocomposites

In this study, we observed a negative UV photoresponse that switched to a positive photoresponse in Cr-doped MoO3/PEDOT:PSS nanocomposite films(NCF) prepared via drop-casting. MoO3 and Cr-doped MoO3 were synthesized using a hot oil bath co-precipitation method, combined with PEDOT:PSS (poly(3,4-ethylenedioxythiophene) doped with poly(4-styrenesulfonate)), and coated onto flexible OHP sheets. The open aperture z-scan method investigated the nonlinear optical properties of NCF on the glass substrate. The films were characterized by X-ray diffraction, scanning electron microscopic (SEM), UV–Vis spectroscopy, and Fourier Transformed Infrared (FTIR). Chromium doping caused minor changes in lattice parameters, crystalline size, and microstrain. UV spectroscopy revealed an increase in bandgap with higher Cr–MoO3 concentrations. The photoresponse of different Cr–MoO3 concentrations showed an initial current decrease under UV light, but the photoresponse became positive beyond a threshold and continued to improve. Nonlinear optical studies indicated saturable absorption in the nanocomposite. This work enhances our understanding of Cr-doped MoO3/PEDOT:PSS nanocomposites, contributing to advancements in flexible UV photodetectors and nonlinear optical applications.

TEM-EELS analysis reveals the W-atom mediated radiation-induced amorphization in M23C6

To gain a mechanistic understanding of the phase stability of M23C6 upon irradiation, the bulk W-doped M23C6 (Cr-W-C system) in the range of 0–12 at.% W concentration was prepared and subjected to helium beam irradiation, following with a thorough electron energy loss spectroscopy (EELS) analysis. Radiation-induced amorphization (RIA) was observed only at the 4 W sample with a W concentration of ∼12 at.%. Analysis of the low-loss spectrum showed that the inelastic mean free path (λ) could be applied an effective indicator of the presence of an amorphous phase. The white line ratio of the carbon K-edge spectrum showed that the chemical bonding state in the crystalline state is mainly 2p3/2 bonding, and it changes to dominantly 2p1/2 bonding accompanying with the crystal-to-amorphous (c-a) transition. Discussion on the relationship between the change in λ (Δλ) and the lattice parameter (Δa) due to irradiation reveals that Δa is not dependent on Δλ, indicating that Δλ is mainly caused by the volume expansion due to the c-a transition. In addition, a crystalline state is remained even after a lattice parameter change of ∼1.5 % in 0 W and 1W-samples, whereas, a lattice expansion of ∼0.2 % would trigger the occurrence of crystal-to-amorphous transition in the 4W-sample. The detailed EELS analysis demonstrated that the constitutional W atoms play an important role in facilitating the occurrence of RIA in M23C6, that is, the phase instability accompanying the lattice expansion due to irradiation was emphasized by the addition of W in M23C6. The insights obtained here suggest that a higher W concentration in M23C6 is more susceptible to RIA, and therefore the resistance to amorphization is achievable by decreasing the W concentration in the steels.

Nanoscale stress and microstructure gradients across a buckled Mo-Cu bilayer: Cu self-annealing triggered by interface delamination

Residual stresses in thin film structures significantly impact their mechanical properties and affect interface delamination. Highly compressively stressed thin films buckling is the predominant interfacial failure mode due to strain energy release. In the present study the effect of cross-sectional stress and microstructural gradients of thin films on the buckling behavior are explored in a model material system consisting of a thin Cu film sputtered onto glass and a highly compressively stressed 500 nm thick Mo overlayer causing buckling delamination at the Cu-glass interface. Employing synchrotron cross-sectional X-ray nano-diffraction, multiaxial X-ray elastic strain and microstructure distributions were explored across the cross-section of the adhering and buckled bilayer, respectively. In the adhering state, a gradual thickness evolution of columnar microstructure and residual stress was found for Mo, while in Cu, no microstructure changes and only minimal stress variations were detected along the film thickness. After delamination, diffraction peak broadening and changes in unstrained lattice parameters in the Cu sublayer indicated structural defect annihilation and grain coarsening. These microstructural changes were further validated via cross-sectional transmission electron microscopy. The evaluated residual stress distributions across the two sublayers of the pristine and buckled bilayer were used to quantify the released strain energy per unit area due to buckling, amounting to 0.61 J/m². Further cross-validation of experimental stress results with finite element simulations strengthened the experimental findings, providing a comprehensive understanding of the stress distribution across the buckled bilayer.

Studies of Phase Transformation Kinetics in the System of Nanocrystalline Iron/Ammonia/Hydrogen at the Temperature of 350 °C by Means of Magnetic Permeability In Situ Measurement

The kinetics of phase transformations in the nitriding process α-Fe → γ’-Fe4N → ε-Fe3-2N of the pre-reduced iron ammonia synthesis catalyst was investigated under in situ conditions (atmospheric pressure, 350 °C) by measuring changes of mass, gas phase composition, and magnetic permeability in a differential tubular reactor. The iron nanocrystallite size distribution according to their specific active surface areas was measured, and it was found that the catalyst is bimodal as the sum of two Gaussian distributions, also differing in the value of the relative magnetic permeability. Relative magnetic permeability of small α-Fe crystals in relation to large crystals is higher by 0.02. In the area of α → γ’ transformation, the magnetic permeability dependencies change, proving the existence of two mechanisms of the α-Fe structure change in the α-Fe → γ’-Fe4N transformation. In the first area, a solution of α-Fe (N) is formed with a continuous and insignificant change of the crystal lattice parameters of the iron lattice. In the second area, there is a step, oscillatory change in the parameters of the iron crystal lattice in FexN (x = 0.15, 0.20, 0.25 mol/mol). In the range of γ’-Fe4N → ε-Fe3-2N transformation, a solution is formed, with nitrogen concentration varying from 0.25–0.45 mol/mol. During the final stage of the nitriding process, at a constant value of the relative magnetic permeability, only the concentration of nitrogen in the solution εr increases. The rate of the phenomenon studied is limited by a diffusion rate through the top layer of atoms on the surface of iron nanocrystallite. The estimated value of the nitrogen diffusion coefficient varied exponentially with the degree of nitriding. In the area of the solution, the diffusion coefficient is approximately constant and amounts to 5 nm2/s. In the area of oscillatory changes, the average diffusion coefficient changes in the range of 3–11 nm2/s, and is inversely proportional to the nitrogen content degree. The advantage of the research method proposed in this paper is the possibility of simultaneously recording, under reaction conditions, changes in the values of several process parameters necessary to describe the process. The research results obtained in this way can be used to develop such fields of knowledge as heterogeneous catalysis, materials engineering, sensorics, etc.

The Effect of In Concentration and Temperature on Dissolution and Precipitation in Sn-Bi Alloys.

Sn-Bi-based, low-temperature solder alloys are being developed to offer the electronics manufacturing industry a path to lower temperature processes. A critical challenge is the significant microstructural and lattice parameter changes that these alloys undergo at typical service temperatures, largely due to the variable solubility of Bi during the Sn phase. The influence of alloying additions in improving the performance of these alloys is the subject of much research. This study aims to enhance the understanding of how alloying with In influences these properties, which are crucial for improving the alloy's reliability. Using in situ heating synchrotron powder X-ray diffraction (PXRD), we investigated the Sn-57 wt% Bi-xIn (x = 0, 0.2, 0.5, 1, 3 wt%) alloys during heating and cooling. Our findings reveal that In modifies the microstructure, promoting more homogeneous Bi distribution during thermal cycling. This study not only provides new insights into the dissolution and precipitation behaviour of Bi in Sn-Bi-based alloys, but also demonstrates the potential of In to improve the thermal stability of these alloys. These innovations contribute significantly to advancing the performance and reliability of Sn-Bi-based, low-temperature solder alloys.

Structural, morphological, optical, and antimicrobial study of Mikania micrantha (leaf) extract treated zinc doped cobalt ferrite nanoparticles and antibacterial clothing applications

To manage pathogenic diseases, different applications of nanotechnology have been harnessed to improve the antimicrobial and self-cleaning attributes of materials. The objective of this study is to examine the anti-microbial activity of silk thread; coated (ultra-sonication method) with Zn doped cobalt ferrite nanoparticles with future prospects of developing interlayer of surgical facemask or producing antibacterial wearing. The nanoparticles were synthesized following the co-precipitation method by using Mikania micrantha leaf extract. The potential antibacterial activity (against E. coli and S. aureus) of the thread as well as the nanoparticles was recorded using the Zone of Inhibition (ZOI) test result. XRD results showed the cubic crystal structure and the lattice parameter change due to Zn doping. SEM findings revealed particle agglomeration, though the particles retained an approximately spherical shape of around 52.498 nm for undoped and 32.13 nm for doped materials. FT-IR analysis confirmed that flavonoids from the leaf extract stabilized the nanoparticles. This research investigated the antibacterial capabilities of threads coated with nanoparticles; using the agar well diffusion method, the study established the robust antibacterial capabilities of the nanoparticles-coated thread. Notably, the CoFe2O4 NPs exhibited strong antimicrobial activity against specific bacterial strains, and Zn doping enhances this characteristic.

Investigating the dielectric and ferromagnetic behaviour of Ni and Co dual doped ZnO for diluted magnetic semiconductor

Herein, Ni/Co co-doped ZnO nanoparticles (NPs) were successfully prepared via chemical co-precipitation process. The structural, purity and crystallite size of as-prepared particles were confirmed by using x-ray diffraction (XRD). The results revealed the hexagonal wurtzite structure of ZnO without any impurity phase of as-prepared samples. The crystallite size decreased from 34.9 to 9.6 nm, whereas lattice strain reduced to 0.00086. The change in crystallite size, lattice parameters, strains and dislocation density further indicates the successful incorporation of dopants in ZnO host lattice. The dielectric properties, ac conductivity, and magnetic behaviour were steadily examined. The dielectric constant has been found to be 1070 with 5wt% at low frequency and become constant at higher frequency. It was revealed that dopant additions lead to attain high dielectric constant and low loss possibly attributed to interface polarization, and dipole polarization due to oxygen vacancy defects. M-H measurement observed that ferromagnetism at room temperature pure and doped ZnO samples. The ferromagnetic behaviour of pure ZnO NPs with Ms = 0.17 emu g−1, Mr = 0.11 emu g−1 and Hc = 67 which was increased to Ms = 0.85 emu g−1 and Mr = 0.65 emu/g for 5wt% Co. This improvement with increasing Co concentration indicates that oxygen defects may stabilize the ferromagnetic order. These interesting features encouraging to use this material for ultrahigh dielectric materials and spintronics.

In situ study of atomic clustering in Fe-19 Ga type alloy

The results of high-precision electro-resistivity measurements, ρ(T), for Fe-18.5%Ga alloy over a wide temperature range are presented. An anomaly in the ρ(T) temperature behavior is detected and it is proved that it correlates well with the change in the unit cell lattice parameter of the alloy and with the results obtained from measuring magnetization, dilatometry and positron annihilation. From the neutron diffraction data, it follows that the detected anomaly is associated with the formation of a cluster-like microstructure of the alloy: in the structurally disordered A2 matrix, regions with partially ordered D03 phase are formed. Interpretation of this non-monotonic behaviour of ρ(T) is discussed.

Size-strain distribution analysis from XRD peak profile of (Mg, Fe) co-doped SnO2 nanoparticles fabricated using chemical co-precipitation route

In this study, we synthesize pristine and (Mg, Fe) co-doped SnO2 nanoparticles using the chemical co-precipitation method, where the Mg doping amount is fixed (2 mol%) and the amount of Fe is varied between 2 and 6 mol%. The narrow and sharp natures of intense XRD peaks notify that the crystallinity is pretty well. The formation of the single-phase tetragonal rutile type structure of all prepared compounds has been identified by Rietveld refinement, Fourier-transform infrared spectroscopy (FTIR), and Raman spectroscopy. Moreover, the well incorporation of Fe and Mg in SnO2 and absence of any other unexpected elements are confirmed by the energy dispersive X-ray spectroscopy. How the co-doping of Mg and Fe alter the crystallite size, microstrain, and dislocation density of the prepared samples have been investigated by Scherrer method with various modified version of it, Williamson-Hall method (W–H) in three factions (UDM, USDM, and UDEDM), Size strain plot (SSP) method, Halder-Wagner (H–W) method, Wagner-Aqua (W-A) method, and Warren-Averbach (WA) method. The obtained crystallite size using the WA method is smaller than the other methods and Scherrer-based methods show much comparable (except SLMSE) sizes. Additionally, the W–H, H–W, SSP, and W-A plots show almost similar tendency of decreasing crystal size, increasing dislocation density and lattice strain with increasing doping. The scanning electron microscopy (SEM) profiles revealed that the synthesized nanoparticles are agglomerated in nature, where the agglomeration increases with decreasing crystal size. The magnetic response of the prepared samples revealed a weak ferromagnetic (or soft magnetic) nature, where saturation magnetization increased due to doping, and a reducing trend of remanent magnetization and coercivity was explored which indicates the phase transition from ferromagnetic to paramagnetic. However, this soft magnetic nature was modified with the influence of defects like changes in lattice parameters, strain, and oxygen vacancy. This phase transition at higher doping concentration makes our nanomaterial as a suitable contender for memory devices, hyperthermia treatment, and photothermal effect.

Structural stability and metallization of orpiment at high pressure

Binary arsenic sulfide compounds have garnered significant attention owing to their wide-ranging physical properties and promising potential in the domains of electronics and optoelectronics. As a naturally abundant and historically significant semiconductor mineral, orpiment (crystalline As2S3) has encountered limited utilization in the realm of optoelectronics due to its considerable bandgap width. For orpiment with its quasi-two-dimensional layered structure, pressure is one of the most effective methods to regulate its crystal structure and physical properties. In this work, the structural behavior, optical and electrical properties of orpiment under high pressure have been investigated systematically utilizing a combination of experimental methods and theoretical calculations. The monoclinic structure of orpiment is stable up to 48 GPa without structural phase transitions involving changes in the space group occurred. The noticeable changes of lattice parameters, axial ratios, and interatomic distances above 20 GPa are ascribed to a transformation from a two-dimensional layered structure to a quasi-three-dimensional crystal framework. Continuous lattice contraction upon compression is accompanied by gradual bandgap narrowing, which leads to metallization of orpiment. The pressure-induced metallization of orpiment occurs above 40 GPa. The structural behavior, optical and electrical properties of orpiment at high pressure exhibit reversible hysteresis upon pressure release. This study offers a high-pressure approach for modulating crystal structure and physical properties of orpiment to expand its potential applications in the fields of electronics and optoelectronics.

Effects of K, Rb, and Br doping on Cs3Bi2I9 perovskites: A design of experiments approach

This work presents the effect of doping with different species on the structural sites of lead-free halide perovskites, aiming to evaluate the potential of the produced materials as photoabsorbing layers in 3rd generation solar cells. Lead-free perovskite films of Cs3Sb2I9, CsCu2I3, Cs3Bi2I9, and CsPbI3 were synthesized via the spin-coating method and characterized using X-ray diffraction, scanning electron microscopy with chemical microanalysis (SEM-EDS), and Uv-Vis spectroscopy. Computational models based on Density Functional Theory (DFT) were used to simulate the structures and properties of some of the perovskites synthesized in this study, in order to validate the experimentally obtained data. The Cs3Bi2I6Br3 perovskite was subjected to modification through A-site doping with K and Rb and X-site doping with Br, with a comprehensive study on the effects of processing variables, anti-solvent quantity, and crystallization temperature using a 23 experimental design. The outcomes highlighted the critical role of the anti-solvent quantity in structure formation and electronic properties. Toluene, as an anti-solvent, produced unique morphologies not commonly reported. Computational studies were performed using Density Functional Theory (DFT) to complement the experimental findings. The optimization process revealed that Cs3Bi2I9 structures mainly constituted [CsI12] and [BrI6] clusters, with Cs–I and Bi–I average bond lengths consistent with experimental results. X-site Br doping induced slight distortion, while A-site Rb/K doping showed minimal lattice parameter changes. Notably, K-induced morphological alterations suggested potential electronic transformations. From an electronic structure perspective, Cs3Bi2I9 had a band gap of 2.07 eV, slightly increased to 2.10 eV with Br doping. Rb maintained Br-doped structure, while K significantly reduced the band gap to 1.96 eV. These computational results align well with our experimental data, showcasing the accuracy of our calculations in predicting material properties. The results confirmed that the perovskites selected through experimental design and validated by computational simulation are promising semiconductor materials for photovoltaic applications, as well as being a lead-free photoabsorbing material option.

Phase transition arising from order-disorder motion in stable layered two-dimensional perovskite

In recent years, organic-inorganic hybrid materials are widely designed and synthesized as switching materials for temperature response. However, due to the change of molecular arrangement inside the crystal during solid-solid phase transition, the distortion of crystal lattice and the great change of lattice parameters are often caused, which result in a poor repeatability and short life. Thus, designing phase change materials with small lattice changes helps to improve product life. In this article, a novel organic-inorganic hybrid material 3HDMAPAPbBr4 (1, 3HDMAPA is 3-(hydroxydimethylammonio)propan-1-aminium) was successfully synthesized and characterized. For 1, organic cations filled in the van der Waals gap are connected by hydrogen bonds with halogens in the two-dimensional inorganic layer, forming a stable sandwich structure. During the solid-solid phase transition driven by temperature, the changes of inorganic skeleton are relatively small, and the disorder movement of organic cations does not affect the existence of hydrogen bonds, maintaining a relatively stable crystal structure. In addition, electrical property, optical property and crystal structures are analyzed and discussed in detail. We believe that our work will contribute to the development and application of phase change materials in response materials.

Narrowing Band Gap of Zno Codoping (Al+Mn) as a Photocatalyst Candidate for Degraded Textile Dye Wastewater

Photocatalyst degradation is one method to reduce industrial textile dye pollution in water. In this study, ZnO material has been synthesized by codoping Al and Mn by chemical coprecipitation method to determine the structural properties and optical properties of the material. From this research, it was found that the structure of ZnO after codoping Al and Mn did not change the hexagonal wurtzite phase but changes in other lattice parameters. The addition of Mn and Al codoping is reported to affect the intensity of XRD peaks, especially on the 101 lattice. The higher the scattering peak, the more angular the shift, indicating the magnitude of oxygen vacancies. The reflectance confirms this result that increasing Mn concentration decreases the energy gap to 3.258 eV. From these structural properties and energy gap values, ZnO codoping Al and Mn materials can be included in candidate materials that can be used as photodegradation agents for textile dyes.

Investigation of the Solid Solution Hardening Mechanism of Low-Alloyed Copper–Scandium Alloys

The addition of alloying elements is a crucial factor in improving the mechanical properties of pure copper, particularly in terms of enhancing its yield strength and hardness. This study examines the influence of scandium additions (up to 0.27 wt.%) on low-alloyed copper. Following the casting and solution-annealing processes, the alloys were quenched in water to maintain a supersaturated state. The mechanical properties were evaluated by tensile tests to measure the yield strength and the dynamic resonance method to determine the modulus of rigidity. Additionally, X-ray diffraction was utilized to analyze changes in lattice parameters, elucidating the structural modifications induced by scandium. This study dissects the parelastic and dielastic effects underlying the solid solution hardening mechanism, providing insights into how scandium alters copper’s mechanical properties. The findings align with the solid solution hardening theories proposed by Fleischer and Labusch, providing a comprehensive understanding of the observed phenomena.