Crystal Research and Technology最新文献

Multifunctional properties of nitrogen-based oxohalide KNOX₂ (X = Br, Cl, and F) compounds are investigated by using GGA-PBE functional in (Density Functional Theory) DFT. X-ray diffraction (XRD) analysis reveals that for each compound there exists a characteristic peak at 38.45°, confirming the orthorhombic structure with space group Pnma. According to the obtained results, the electronic band structures of KNOX₂ (X = Br, Cl, and F) compounds indicate semiconductor behavior with indirect bandgaps of 1.507, 2.158, and 3.225 eV respectively, which are convenient for optoelectronic devices. Optical properties of materials are computed and discussed in terms of photon energy in order to comprehend the connection between light and its interaction with matter. Optical topologies predict high absorption, dielectric function and refractive index values in the visible and near ultraviolet (UV) regions indicating that these materials are good for solar energy applications. Furthermore, thermodynamic properties are explored by (Density Functional Perturbation Theory) DFPT method and the zero point energies of compounds are 0.9589, 0.9841, and 1.4478 eV, respectively. The change in zero-point energies demonstrates that atomic interactions and bond strengths are quite susceptible for all compounds. Mechanical characteristics exhibit anisotropic behavior in XY, YZ, and XZ planes. The mechanical characteristics (B/G >1.75) demonstrate their ductility and suitability for next-generation photovoltaic solar cell applications.

The sustainable development of spinel Ag doped NiFe₂O₄ nanoparticle (ANF NPs) was successfully synthesized by the combustion method using green (Tulasi) extract as a fuel. The structural parameters of synthesized NPs was well examined through various spectral studies such as PXRD, SEM-EDAX, FT-IR, and UV–vis spectroscopy. The recorded results confirms ANF NPs is a more optimistic with controlled grain size (d = 16 nm). The influence of Ag doped NiFe₂O₄ nanoparticle on their electrochemical properties was effectively examined by cyclic-voltammetry (CV) and electrochemical impedance spectroscopy (EIS) under 0.1M KCl with 3-electrode assembly. The outcomes of prepared ANF-graphite electrode directs an excellent electrochemical-sensing activity on mercury detection at various scan rates of 3 mV/s. The impact of ANF NPs on photocatalytic properties was studied by using UV–vis absorbance technique. This describe the ability of ANF NPs as an advisable photocatalyst based on its photocatalytic performance on Malachite Green (MG) dye found to be 98.8 % for 135 min under Sunlight irradiation. The half-time (t_1/2) for photo-decolouration analysis of ANF NPs on MG dye was found to be 40 min ascertained by plotting (C/C₀) v/s time. This research work influences a new-insights into the electrochemical sensing on different chemical molecules and toxic pollutants.

Multifunctional properties of nitrogen-based oxohalide KNOX₂ (X = Br, Cl, and F) compounds are investigated by using GGA-PBE functional in (Density Functional Theory) DFT. X-ray diffraction (XRD) analysis reveals that for each compound there exists a characteristic peak at 38.45°, confirming the orthorhombic structure with space group Pnma. According to the obtained results, the electronic band structures of KNOX₂ (X = Br, Cl, and F) compounds indicate semiconductor behavior with indirect bandgaps of 1.507, 2.158, and 3.225 eV respectively, which are convenient for optoelectronic devices. Optical properties of materials are computed and discussed in terms of photon energy in order to comprehend the connection between light and its interaction with matter. Optical topologies predict high absorption, dielectric function and refractive index values in the visible and near ultraviolet (UV) regions indicating that these materials are good for solar energy applications. Furthermore, thermodynamic properties are explored by (Density Functional Perturbation Theory) DFPT method and the zero point energies of compounds are 0.9589, 0.9841, and 1.4478 eV, respectively. The change in zero-point energies demonstrates that atomic interactions and bond strengths are quite susceptible for all compounds. Mechanical characteristics exhibit anisotropic behavior in XY, YZ, and XZ planes. The mechanical characteristics (B/G >1.75) demonstrate their ductility and suitability for next-generation photovoltaic solar cell applications.

This study employs molecular dynamics (MD) simulations to investigate the mechanical properties of the $��C�r�F�e�M�n�N�i�$ high entropy alloy (HEA) with grain boundaries Σ5 and Σ13, as well as the structure without GBs and edge dislocations. To evaluate size-dependent effects, models of increasing dimensions (initial, four times larger, 9th times larger) were examined. The outcomes of our study reveal that the variation in atomic sizes among constituent elements causes lattice distortion, leading to deformation in HEAs. GB Σ5 exhibited increased strength and hardness, as evidenced by Young's modulus of 271.86 GPa, bulk modulus of 177.17 GPa, and shear modulus of 109.25 GPa, all higher than those of the non-GB system. In contrast, GB Σ13 demonstrated superior ductility, with Cauchy's pressure of 52.64 GPa, Poisson's and Pugh's ratios of 0.311 and 2.31, respectively, based on the initial model. The mechanical properties of HEA were seen to be greatly affected by the grain boundaries, which in turn influenced the ductility. Additionally, the study highlights that the inclusion of edge dislocations and grain boundaries significantly improves the yield strength of the $��C�r�F�e�M�n�N�i�$ HEA boosts its overall mechanical performance. This study reveals how grain boundaries affect HEAs' mechanics, highlighting GB engineering and dislocations for stronger, high-performance materials design.

BaGa₂GeSe₆ crystal is a promising material for mid- to far-infrared frequency conversion. The synthesis of phase-pure polycrystalline BaGa₂GeSe₆ is crucial for growing high-quality single crystals. In this paper, the transportation and reaction properties of the dual-zone synthesis of BaGa₂GeSe₆ polycrystalline materials were investigated. The quenching technique was employed to identify major reaction intermediates, which PXRD analysis revealed to be α-BaGa₂Se₄. The dual-zone synthesis is used to eliminate GeSe₂ escape, and selenium vapor transported from the low-temperature zone reacts with Ba, Ga, and Ge in the high-temperature zone (1203 K) to form pure BaGa₂GeSe₆, as confirmed by XRD. Using this phase-pure polycrystalline material with extra GeSe₂, a large single crystal of BaGa₂GeSe₆ with the dimensions of 24 mm in diameter and 60 mm in length was successfully grown by the vertical Bridgman method. A sample sized 6 × 6 × 10 mm³ was fabricated from the as-grown crystal. The as-grown BGGSe crystal exhibited a narrow FWHM of 39.60'' and broad optical transmittance.

BaGa₂GeSe₆ crystal is a promising material for mid- to far-infrared frequency conversion. The synthesis of phase-pure polycrystalline BaGa₂GeSe₆ is crucial for growing high-quality single crystals. In this paper, the transportation and reaction properties of the dual-zone synthesis of BaGa₂GeSe₆ polycrystalline materials were investigated. The quenching technique was employed to identify major reaction intermediates, which PXRD analysis revealed to be α-BaGa₂Se₄. The dual-zone synthesis is used to eliminate GeSe₂ escape, and selenium vapor transported from the low-temperature zone reacts with Ba, Ga, and Ge in the high-temperature zone (1203 K) to form pure BaGa₂GeSe₆, as confirmed by XRD. Using this phase-pure polycrystalline material with extra GeSe₂, a large single crystal of BaGa₂GeSe₆ with the dimensions of 24 mm in diameter and 60 mm in length was successfully grown by the vertical Bridgman method. A sample sized 6 × 6 × 10 mm³ was fabricated from the as-grown crystal. The as-grown BGGSe crystal exhibited a narrow FWHM of 39.60'' and broad optical transmittance.

In this study, we report the microwave-assisted synthesis of morphology-controlled cupric oxide (CuO) nanostructures using ethylenediaminetetraacetic acid (EDTA) and polyethylene glycol (PEG) as morphology-controlling agents. The structural, morphological, and optical properties of the prepared CuO nanostructures are thoroughly investigated using XRD, FTIR, FESEM, EDX, PL, and UV–vis spectroscopy. XRD analysis revealed the development of monoclinic CuO with different crystallinity. FESEM analysis showed that the CuO synthesized in the absence of an organic modifier exhibited a flake-like nanostructure, whereas the use of PEG and EDTA as morphology controllers resulted in the formation of spherical and rod-like nanostructures, respectively. The photocatalytic test was conducted on eosin yellow dye degradation using the synthesized CuO nanostructures under visible light for 120 min. The shape-dependent photocatalytic degradation of eosin yellow dye by the synthesized CuO nanostructures was observed with the respective degradation efficiencies of 81.70%, 95.50%, and 98.13% for flake-like, spherical, and rod-like nanostructures. Hence, morphology-controlled synthesis plays a key role in optimizing the photocatalytic performance of CuO nanostructures, making them more effective for environmental remediation.