Search Results (70)

This study investigates the impact of oxygen-containing functional groups (COO-Li, CO-Li, and O-Li) on the electronic and optical properties of graphene, with a focus on hydrogen sensing applications. Using density functional theory (DFT) calculations, we evaluated the thermodynamic feasibility of the functionalization and hydrogen adsorption processes. The Gibbs free energy changes (ΔG) for the functionalization of pristine graphene were calculated as −1233, −1157, and −1119 atomic units (a.u.) for COO-Li, CO-Li, and O-Li, respectively. These negative values indicate that the functionalization processes are spontaneous (ΔG < 0), with COO-Li being the most thermodynamically favorable. Furthermore, hydrogen adsorption on the functionalized graphene surfaces also exhibited spontaneous behavior, with ΔG values of −1269, −1204, and −1175 a.u., respectively. These results confirm that both functionalization and subsequent hydrogen adsorption are energetically favorable, enhancing the potential of these materials for hydrogen sensing applications. Among the functional groups we simulated, COO-Li exhibited the largest surface area and volume, which were attributed to the high electronegativity and steric influence of the carboxylate moiety. Based on the previously described results, we analyzed the interaction of these functionalized graphene systems with molecular hydrogen. The adsorption of two H₂ molecules per system demonstrated favorable thermodynamics, with lithium atoms serving as active sites for external adsorption. The presence of lithium atoms significantly enhanced hydrogen affinity, suggesting strong potential for sensing applications. Further, electronic structure analysis revealed that all functionalized systems exhibit semiconducting behavior, with band gap values modulated by the nature of the functional group. FTIR (Fourier-Transform Infrared Spectroscopy) and Raman spectroscopy confirmed the presence of characteristic vibrational modes associated with Li-H interactions, particularly in the 659–500 cm⁻¹ range. These findings underscore the promise of lithium-functionalized graphene, especially with COO-Li, as a tunable platform for hydrogen detection, combining favorable thermodynamics, tailored electronic properties, and spectroscopic detectability. Full article

In this study, we report a strategy to suppress the formation of large Cu-rich particles by adding excessive interstitial carbon into CuFeMnNi high-entropy alloys. With the increase in C contents in the CuFeMnNi HEAs annealed at 1000 °C, the size and area fraction of the submicron Cu-rich particles markedly decreased. Of note, the CuFeMnNi 1.5 at. %C alloy containing nanosized Cu-rich particles (13 nm) displayed excellent strength–ductility synergy, with yield strength of 695 ± 10 MPa, ultimate tensile strength of 925 ± 20 MPa, and ductility of 21.5%. This is because the addition of carbon significantly increases the diffusion speed of Cu atoms, thereby restraining the growth of Cu-rich nanoparticles. As a result, the comprehensive mechanical properties of the prepared HEAs were significantly enhanced. Additionally, the active diffusion channels induced by high-temperature short-time annealing significantly inhibited the grain growth, which improved the ductility. This work creates a new strategy for solving the dilemma caused by the large Cu-rich particles in the Cu-containing HEAs. Full article

Complex oxides with the general formula Gd₂(Ti_1−xZr_x)₂O₇ are promising candidates for radioactive waste immobilization due to their capacity to withstand radiation by dissipating part of the free energy driving defect creation and phase transitions. In this study, samples with varying zirconium content (xZr = 0.00, 0.15, 0.25, 0.375, 0.56, 0.75, 0.85, 1.00) were synthesized via the sol–gel method and thermally treated at 500 °C to obtain nanosized powders mimicking the defective structure of irradiated materials. Synchrotron-based techniques were employed to investigate their structural properties: High-Resolution X-ray Powder Diffraction (HR-XRPD) was used to assess long-range structure, while Pair Distribution Function (PDF) analysis and Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy provided insights into the local structure. HR-XRPD data revealed that samples with low Zr content (xZr ≤ 0.25) are amorphous. Increasing Zr concentration led to the emergence of a crystalline phase identified as defective fluorite (xZr = 0.375, 0.56). Samples with the highest Zr content (xZr ≥ 0.75) were fully crystalline and exhibited only the fluorite phase. The experimental G(r) functions of the fully crystalline samples in the low r range are suitably fitted by the Weberite structure, mapping the relaxations induced by structural disorder in defective fluorite. These structural insights informed the subsequent EXAFS analysis at the Zr-K and Gd-L₃ edges, confirming the splitting of the cation–cation distances associated with different metal species. Moreover, EXAFS provided a local structural description of the amorphous phases, identifying a consistent Gd-O distance across all compositions. Full article

Given the adverse effects of organic dyes from aqueous solutions on human physiology and the ecological system, establishing an effective system for their elimination is imperative. This study employs the in situ thermal (IST) method to synthesize nanocomposites comprising zeolitic imidazole frameworks, specifically Fe-ZIF-8 and Fe-ZIF-67. The investigation offers a comprehensive evaluation of the properties of these nano-adsorbents for the removal of malachite green (MG). The results indicate a significantly increased adsorption capacity of up to 495 and 552 mg g⁻¹ for Fe-ZIF-8 and Fe-ZIF-67, respectively. Furthermore, they demonstrate removal efficiencies of up to 90% and 95% for MG, respectively. Parameters associated with the adsorption process are derived from isotherms and removal kinetics, specifically the Freundlich model and the pseudo-second-order kinetics model, respectively. The enhanced adsorption capacity observed in Fe-ZIF-8 and Fe-ZIF-67 can be attributed to π–π stacking interactions, hydrogen bonding, and electrostatic attraction. After undergoing three cycles, both adsorbents consistently exhibit a high removal efficiency of approximately 85%, indicating notable structural integrity and outstanding potential for repeated use. The examined adsorbents display exceptional efficacy, favorable stability, and substantial specific surface area, underscoring their remarkable adsorption capabilities. The nanocomposites comprising Fe-ZIF-8 and Fe-ZIF-67 demonstrate considerable potential as highly favorable options for the elimination of MG and other cationic organic dyes from aqueous environments. Full article

Lithium-rich layered oxide (LLO) has received extensive attention from researchers due to its high initial discharge capacity (≥250 mAh g⁻¹). However, defects such as its high initial irreversible capacity, voltage decay, and poor rate performance have severely limited its commercialization. These issues arise because the Li₂MnO₃ component in LLO is activated during the initial cycle, leading to the participation of lattice oxygen anions (O²⁻) in redox reactions. This results in irreversible oxygen loss (O₂) and subsequent structural phase transitions. To address these challenges, this study focuses on Li₁.₂Ni₀.₁₃Co₀.₁₃Mn₀.₅₄O₂ as the host material, utilizing abundant exposed (010) plane secondary particles and employing a vanadium (V) doping strategy to enhance electrochemical performance. The V forms strong V-O bonds with the lattice oxygen, effectively suppressing irreversible oxygen loss and improving structural stability. The results demonstrate that the LLO achieves the best electrochemical performance as the doping amount is 1 mol%, and the capacity retention improves from 74.5% (undoped) to 86% (V-doped) after 140 cycles at 0.5 C. Full article

In order to solve the self-heating problem of power electronic devices, this paper adopts a nonequilibrium molecular dynamics approach to study the thermal transport regulation mechanism of the aluminum nitride/graphene/silicon carbide heterogeneous interface. The effects of temperature, size, and vacancy defects on interfacial thermal conductivity are analyzed by phonon state density versus phonon participation rate to reveal their phonon transfer mechanisms during thermal transport. It is shown that the interfacial thermal conductance (ITC) increases about three times when the temperature increases from 300 K to 1100 K. It is analyzed that the increase in temperature will enhance lattice vibration, enhance phonon coupling degree, and thus increase its ITC. With the increase in the number of AlN-SiC layers from 8 to 28, the ITC increases by about 295.3%, and it is analyzed that the increase in the number of AlN-SiC layers effectively reduces the interfacial scattering and improves the phonon interfacial transmission efficiency. The increase in the number of graphene layers from 1 layer to 4 layers decreases the ITC by 70.3%. The interfacial thermal conductivity reaches a minimum, which is attributed to the increase in graphene layers aggravating the degree of phonon localization. Under the influence of the increase in graphene single and double vacancy defects concentration, the ITC is slightly reduced. When the defect rate reaches about 20%, the interfacial thermal conductance of SV (single vacancy) and DV (double vacancy) defects rises back to 5.606 × 10⁻² GW/m²K and 5.224 × 10⁻² GW/m²K, respectively. It is analyzed that the phonon overlapping and the participation rate act at the same time, so the heat-transferring phonons increase, increasing the thermal conductance of their interfaces. The findings provide theoretical support for optimizing the thermal management performance of heterostructure interfaces. Full article

This study reports a gate-tunable three-terminal optoelectronic synaptic device based on an Al/ZnO nanoparticles (NPs)/SiO₂/Si structure for neuromorphic in-sensor memory applications. The ZnO NP film, fabricated via spin coating, exhibited strong UV-induced excitatory post-synaptic current (EPSC) responses that were modulated by gate voltage through charge injection across the SiO₂ dielectric rather than by conventional field effect. Optical stimulation enabled short-term synaptic plasticity, with paired-pulse facilitation (PPF) values reaching 185% at a gate voltage of −5.0 V and decreasing to 180% at +5.0 V, confirming gate-dependent modulation of synaptic weight. Repeated stimulation enhanced learning efficiency and memory retention, as demonstrated by reduced pulse numbers for relearning and slower EPSC decay. Wickelgren’s power law analysis further revealed a decrease in the forgetting rate under negative gate bias, indicating improved long-term memory characteristics. A 3 × 3 synaptic device array visualized visual memory formation through EPSC-based color mapping, with darker intensities and slower fading observed under −5.0 V bias. These results highlight the critical role of gate-voltage-induced charge injection through the SiO₂ dielectric in controlling optical potentiation and electrical depression, establishing ZnO NP-based optoelectronic synaptic devices as promising platforms for energy-efficient, light-driven neuromorphic computing. Full article

h-BN spherical nanoparticles, known as white graphene, have good anti-wear properties, long service life, chemical inertness, and stability, which provide superior lubricating performance as a solid additive item to nanofluids. However, the poor dispersion stability of h-BN nanoparticles in nanofluids is a bottleneck that restricts their application. Currently, to prepare h-BN nanofluids with good dispersion stability, a cold plasma (CP) modification of h-BN nanoparticles is proposed in this study. In this research, h-BN nanofluid with added surfactant (SNL), CP-modified h-BN nanofluid with N₂ as the working gas (CP(N₂)NL), and CP-modified h-BN nanofluid with O₂ as the working gas (CP(O₂)NL) were prepared, separately. The mechanism of the dispersion stability of CP-modified h-BN nanofluid was analyzed using X-ray photoelectron spectroscopy (XPS), and the performance of CP-modified nanofluid was analyzed based on static observation of nanofluid, kinematic viscosity, and heat transfer properties. Finally, friction and wear experiments were conducted to further analyze the tribological performance of h-BN nanofluids based on the coefficient of friction, 3D surface morphology, surface roughness (Sa), scratches, and micro-morphology. The results show that CP-modified h-BN nanofluid has excellent dispersed suspension stability and can be statically placed for more than 336 h. The CP-modified h-BN nanofluid showed stable friction-reducing, anti-wear, and heat transfer performance, in which the coefficient of friction of h-BN nanofluid was about 0.66 before and after 24 h of settling. The Sa value of the sample was reduced by 31.6–49.2% in comparison with pure cottonseed oil (CO). Full article

Perovskite quantum dots (PVK QDs) are gaining significant attention as potential materials for next-generation memory devices leveraged by their ion dynamics, quantum confinement, optoelectronic synergy, bandgap tunability, and solution-processable fabrication. In this review paper, we explore the fundamental characteristics of organic/inorganic halide PVK QDs and their role in resistive switching memory architectures. We provide an overview of halide PVK QDs synthesis techniques, switching mechanisms, and recent advancements in memristive applications. Special emphasis is placed on the ionic migration and charge trapping phenomena governing resistive switching, along with the prospects of photonic memory devices that leverage the intrinsic photosensitivity of PVK QDs. Despite their advantages, challenges such as stability, scalability, and environmental concerns remain critical hurdles. We conclude this review with insights into potential strategies for enhancing the reliability and commercial viability of PVK QD-based memory technologies. Full article

To probe the properties of single atoms is a challenging task, especially from the experimental standpoint, due to sensitivity limits. Nevertheless, it is sometimes possible to achieve this by making corresponding choices and adjustments to the experimental technique and sample under investigation. In the present case, the absolute value of the electronic charge the Fe atoms acquire when they are adsorbed on the surface of aluminum oxide α-Al₂O₃(0001) was measured by a set of surface-sensitive techniques: low-energy ion scattering (LEIS), Auger electron spectroscopy (AES), low-energy electron diffraction (LEED), and work function (WF) measurements, in combination with density functional theory (DFT) calculations. The main focus was the submonolayer coverage of Fe atoms in situ deposited on the well-ordered stoichiometric α-Al₂O₃(0001) 7 nm thick film formed on a Mo(110) crystal face. An analysis of the evolution of the Fe LVV Auger triplet upon variation of the Fe coverage shows that there is electronic charge transfer from Fe to alumina and that its value gradually decreases as the Fe coverage grows. The same trend is also predicted by the DFT results. Extrapolation of the experimental Fe charge value versus coverage plot yields an estimated value of a single Fe atom adsorbed on α-Al₂O₃(0001) of 0.98e (electron charge units), which is in reasonable agreement with the calculated value (+1.15e). The knowledge of this value and the possibility of its adjustment may be important points for the development and tuning of modern sub-nanometer-scale technologies of diverse applied relevance and can contribute to a more complete justification and selection of the corresponding theoretical models. Full article

By combining density functional theory with the non-equilibrium Green’s function method, we conducted a first-principles investigation of spin-dependent transport properties in a molecular device featuring a dynamic covalent chemical bridge connected to zigzag graphene nanoribbon electrodes. The effects of spin-filtering and spin-rectifying on the I–V characteristics are revealed and explained for the proposed molecular device. Interestingly, our results demonstrate that all three devices exhibit significant single-spin-filtering behavior in parallel (P) magnetization and dual-spin-filtering effects in antiparallel (AP) configurations, achieving nearly 100% spin-filtering efficiency. At the same time, from the I–V curves, we find that there is a weak negative differential resistance effect. Moreover, a high rectifying ratio is found for spin-up electron transport in AP magnetization, which is explained by the transmission spectrum and local density of state. The fundamental mechanisms governing these phenomena have been elucidated through a systematic analysis of spin-resolved transmission spectra and spin-polarized electron transport pathways. These results extend the design principles of spin-controlled molecular electronics beyond graphene-based systems, offering a universal strategy for manipulating spin-polarized currents through dynamic covalent interfaces. The nearly ideal spin-filtering efficiency and tunable rectification suggest potential applications in energy-efficient spintronic logic gates and non-volatile memory devices, while the methodology provides a framework for optimizing spin-dependent transport in hybrid organic–inorganic nanoarchitectures. Our findings suggest that such systems are promising candidates for future spintronic applications. Full article

Novel wide-bandgap ZnO, BeO, and ZnBeO materials have recently gained considerable interest due to their stellar optoelectronic properties. These semiconductors are being used in developing high-resolution, flexible, transparent nanoelectronics/photonics and achieving high-power radio frequency modules for sensors/biosensors, photodetectors/solar cells, and resistive random-access memory applications. Despite earlier evidence of attaining p-type wz ZnO with N doping, the problem persists in achieving reproducible p-type conductivity. This issue is linked to charging compensation by intrinsic donors and/or background impurities. In ZnO: Al (Li), the vibrational features by infrared and Raman spectroscopy have been ascribed to the presence of isolated ${\mathrm{A}\mathrm{l}}_{\mathrm{Z}\mathrm{n}}{(\mathrm{L}\mathrm{i}}_{\mathrm{Z}\mathrm{n}})$ defects, nearest-neighbor (NN) ${[\mathrm{A}\mathrm{l}}_{\mathrm{Z}\mathrm{n}}{-\mathrm{N}}_{\mathrm{O}}$] pairs, and second NN ${[\mathrm{A}\mathrm{l}}_{\mathrm{Z}\mathrm{n}}{-\mathrm{O}-\mathrm{L}\mathrm{i}}_{\mathrm{Z}\mathrm{n}};{\mathrm{V}}_{\mathrm{Z}\mathrm{n}}-\mathrm{O}{-\mathrm{L}\mathrm{i}}_{\mathrm{Z}\mathrm{n}}]$ complexes. However, no firm identification has been established. By integrating accurate perturbation models in a realistic Green’s function method, we have meticulously simulated the impurity vibrational modes of ${\mathrm{A}\mathrm{l}}_{\mathrm{Z}\mathrm{n}}$${(\mathrm{L}\mathrm{i}}_{\mathrm{Z}\mathrm{n}})$ and their bonding to form complexes with dopants as well as intrinsic defects. We strongly feel that these phonon features in doped ZnO will encourage spectroscopists to perform similar measurements to check our theoretical conjectures. Full article

In this study, silver-decorated cerium oxide (Ag@CeO₂) nanoparticles were synthesized through a simple mixing and pyrolysis process to enhance their antioxidant and antitumor properties. The synthesis methods for Ag@CeO₂ were optimized, resulting in nanoparticles with varying antioxidant activities. Notably, the embedding of Ag nanoparticles within CeO₂ during pyrolysis significantly improved the antioxidant activity and stability of the nanoparticles, leading to enhanced antitumor effects. The Ag@CeO₂ nanoparticles exhibited strong cytotoxicity against tumor cells (MCF-7) while maintaining low toxicity toward normal cells (HUVECs). These properties, combined with their ability to modulate mitochondrial membrane potential, position Ag@CeO₂ as a promising candidate for electrochemical therapy (ECT). This study highlights the antioxidant potential and the potential of Ag@CeO₂ nanoparticles in tumor treatment and provides new insights into the application of nanomaterials in ECT. Full article

Recently, integral electric hot incremental forming technology has been proposed to form hard-to-form sheet metals and to eliminate some defects obtained through the local heating method via current, such as inhomogeneous temperature distribution, arc burns for the sheet and the tool, unsuitability for multistage forming, etc. However, the simulation of integral electric hot incremental forming involves coupled electro-thermal-mechanical analysis, which is difficult through existing simulation software. Meanwhile, the effect of the electrode structure on temperature distribution is not clear; therefore, a preheating flux model for Joule heat was proposed to simulate the temperature distribution of Ti-6Al-4V titanium alloy sheet in this work, which could simplify the coupled electro-thermal-mechanical analysis to the coupled thermal–mechanical simulation. Meanwhile, the effect of the electrode section and length on the temperature distribution was analyzed in detail, and then a design criterion for the electrode length was obtained during integral electric hot incremental forming. Full article

The use of perovskite manganite nanoparticles in magnetic hyperthermia has attracted significant attention due to their tunable magnetic properties and high specific absorption rate (SAR). In this work, we present a combined experimental and theoretical investigation of the frequency- and amplitude-dependent magnetic heating behavior of La_0.51Sr_0.49MnO₃ (LSMO) and Dy-doped La_0.51Dy_0.045Sr_0.445MnO₃ (DLSMO) nanoparticles. The nanoparticles were synthesized via the sol–gel method and characterized by XRD and SEM, while SAR values were experimentally evaluated under varying magnetic field strengths (60–120 Oe) and frequencies (150–300 kHz). In parallel, theoretical modeling based on Néel and Brownian relaxation mechanisms was employed to predict SAR behavior as a function of particle size, magnetic anisotropy, and fluid viscosity. The results reveal that Dy doping enhances magnetic anisotropy, which modifies the relaxation dynamics and leads to a reduction in SAR. The model identifies the optimal nanoparticle size (~18–20 nm) and ferrofluid viscosity to maximize heating efficiency. This combined approach provides a comprehensive framework for designing and optimizing perovskite-based nanoparticles for magnetic hyperthermia applications. Full article