Search Results (760)

This research focuses on designing polymer membranes as biocompatible materials using home-built electrospinning equipment, offering alternative solutions for tissue regeneration applications. This technological development supports cell growth on biomaterial substrates, including hepatocellular carcinoma (Hep-G2) cells. This work researches the compatibility of polymer membranes (fiber mats) made of polyvinylidene difluoride (PVDF) for possible use in cellular engineering. A standard culture medium was employed to support the proliferation of Hep-G2 cells under controlled conditions (37 °C, 4.8% CO₂, and 100% relative humidity). Subsequently, after the incubation period, electrochemical impedance spectroscopy (EIS) assays were conducted in a physiological environment to characterize the electrical cellular response, providing insights into the biocompatibility of the material. Scanning electron microscopy (SEM) was employed to evaluate cell adhesion, morphology, and growth on the PVDF polymer membranes. The results suggest that PVDF polymer membranes can be successfully produced through electrospinning technology, resulting in the formation of a dipole structure, including the possible presence of a polar β-phase, contributing to piezoelectric activity. EIS measurements, based on R_ct and C_dl values, are indicators of ion charge transfer and strong electrical interactions at the membrane interface. These findings suggest a favorable environment for cell proliferation, thereby enhancing cellular interactions at the fiber interface within the electrolyte. SEM observations displayed a consistent distribution of fibers with a distinctive spherical agglomeration on the entire PVDF surface. Finally, integrating piezoelectric properties into cell culture systems provides new opportunities for investigating the influence of electrical interactions on cellular behavior through electrochemical techniques. Based on the experimental results, this electrospun polymer demonstrates great potential as a promising candidate for next-generation biomaterials, with a probable application in tissue regeneration. Full article

Hydrogen energy holds immense potential to address the global energy crisis and environmental challenges. However, its large-scale application is severely hindered by the lack of efficient hydrogen storage materials. This study systematically investigates the H₂ adsorption properties of intrinsic C₂₆ fullerene and Li-decorated C₂₆ fullerene using density functional theory (DFT) calculations. The results reveal that Li atoms preferentially bind to the H_5-5 site of C₂₆, driven by significant electron transfer (0.90 |e|) from Li to C₂₆. This electron redistribution modulates the electronic structure of C₂₆, as evidenced by projected density of states (PDOS) analysis, where the p orbitals of C atoms near the Fermi level undergo hybridization with Li orbitals, enhancing the electrostatic environment for H₂ adsorption. For Li-decorated C₂₆, the average adsorption energy and consecutive adsorption energy decrease as more H₂ molecules are adsorbed, indicating a gradual weakening of adsorption strength and signifying a saturation limit of three H₂ molecules. Charge density difference and PDOS analyses further demonstrate that H₂ adsorption induces synergistic electron transfer from both Li (0.89 |e| loss) and H₂ (0.01 |e| loss) to C₂₆ (0.90 |e| gain), with orbital hybridization between H s orbitals, C p orbitals, and Li orbitals stabilizing the adsorbed system. This study aimed to provide a comprehensive understanding of the microscopic mechanism underlying Li-enhanced H₂ adsorption on C₂₆ fullerene and offer insights into the rational design of metal-decorated fullerene-based systems for efficient hydrogen storage. Full article

Constructing heterojunctions can combine the superior performance of different two-dimensional (2D) materials and eliminate the drawbacks of a single material, and modulating heterojunctions can enhance the capability and extend the application field. Here, we investigate the physical properties of the heterojunctions formed by the contact of different atom planes of Janus MoSSe (JMoSSe) and graphene (Gr), and regulate the Schottky barrier of the Gr/JMoSSe heterojunction by the number of layers and the electric field. Due to the difference in atomic electronegativity and surface work function (WF), the Gr/JSMoSe heterojunction formed by the contact of S atoms with Gr exhibits an n-type Schottky barrier, whereas the Gr/JSeMoS heterojunction formed by the contact of the Se atoms with Gr reveals a p-type Schottky barrier. Increasing the number of layers of JMoSSe allows the Gr/JMoSSe heterojunction to achieve the transition from Schottky contact to Ohmic contact. Moreover, under the control of an external electric field, the Gr/JMoSSe heterojunction can realize the transition among n-type Schottky barrier, p-type Schottky barrier, and Ohmic contact. The physical mechanism of the layer number and electric field modulation effect is analyzed in detail by the change in the interface electron charge transfer. Our results will contribute to the design and application of nanoelectronics and optoelectronic devices based on Gr/JMoSSe heterojunctions in the future. Full article

Energy storage technology is crucial for addressing the intermittency of renewable energy sources and plays a key role in power systems and electronic devices. In the field of energy storage systems, multivalent vanadium-based oxides have attracted widespread attention. Among these, vanadium dioxide (VO₂) is distinguished by its key advantages, including high theoretical capacity, low cost, and strong structural designability. The diverse crystalline structures and plentiful natural reserves of VO₂ offer a favorable foundation for facilitating charge transfer and regulating storage behavior during energy storage processes. This mini review provides an overview of the latest progress in VO₂-based materials for energy storage applications, specifically highlighting their roles in lithium-ion batteries, zinc-ion batteries, photoassisted batteries, and supercapacitors. Particular attention is given to their electrochemical properties, structural integrity, and prospects for development. Additionally, it explores future development directions to offer theoretical insights and strategic guidance for ongoing research and industrial application of VO₂. Full article

In this study, three alternating donor–acceptor (D–A) type [12]cycloparaphenylene ([12]CPP) derivatives ([12]CPP 1a, 2a, and 3a) were designed through precise molecular engineering, and their multidimensional photophysical responses and chiroptical properties were systematically investigated. The effects of the alternating D–A architecture on electronic structure, excited-state dynamics, and optical behavior were elucidated through density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The results show that the alternating D–A design significantly reduced the HOMO–LUMO energy gap (e.g., 3.11 eV for [12]CPP 2a), enhanced charge transfer characteristics, and induced pronounced red-shifted absorption. The introduction of an imide-based acceptor ([12]CPP 2a) further strengthened the electron push-pull interaction, exhibiting superior performance in two-photon absorption, while the symmetrically multifunctionalized structure ([12]CPP 3a) predominantly exhibited localized excitation with the highest absorption intensity but lacked charge transfer features. Chiral analysis reveals that the alternating D–A architecture modulated the distribution of chiral signals, with [12]CPP 1a displaying a strong Cotton effect in the low-wavelength region. These findings not only provide a theoretical basis for the molecular design of functionalized CPP derivatives, but also lay a solid theoretical foundation for expanding their application potential in optoelectronic devices and chiral functional materials. Full article

A novel single-walled carbon nanotube (SWNT), silver (Ag) nanoparticle, and zinc benzene carboxylate (ZnBDC) metal–organic framework (MOF) composite was synthesised and systematically characterised to develop an efficient platform for mercury ion (Hg²⁺) detection. X-ray diffraction confirmed the successful incorporation of Ag nanoparticles and SWNTs without disrupting the crystalline structure of ZnBDC. Meanwhile, field-emission scanning electron microscopy and energy-dispersive spectroscopy mapping revealed a uniform elemental distribution. Thermogravimetric analysis indicated enhanced thermal stability. Electrochemical measurements (cyclic voltammetry and electrochemical impedance spectroscopy) demonstrated improved charge transfer properties. Electrochemical sensing investigations using differential pulse voltammetry revealed that the SWNTs/Ag@ZnBDC-modified glassy carbon electrode exhibited high selectivity toward Hg²⁺ ions over other metal ions (Cd²⁺, Co²⁺, Cr³⁺, Fe³⁺, and Zn²⁺), with optimal performance at pH 4. The sensor displayed a linear response in the concentration range of 0.1–1.0 nM (R² = 0.9908), with a calculated limit of detection of 0.102 nM, slightly close to the lowest tested point, confirming its high sensitivity for ultra-trace Hg²⁺ detection. The outstanding sensitivity, selectivity, and reproducibility underscore the potential of SWNTs/Ag@ZnBDC as a promising electrochemical platform for detecting trace levels of Hg2+ in environmental monitoring. Full article

The one-dimensional (1D) Sb(III)-based organic–inorganic hybrid perovskite (AImd)₂¹_∞[SbI₅] (AImd = 1-allylimidazolium) crystallizes in the orthorhombic, centrosymmetric space group Pnma. The structure consists of corner-sharing [SbI₆] octahedra forming 1D chains separated by allylimidazolium cations. Void analysis through Mercury CSD software confirmed a densely packed lattice with a calculated void volume of 1.1%. Integrated quantum theory of atoms in molecules (QTAIM) and non-covalent interactions index (NCI) analyses showed that C–H···I interactions between the cations and the ¹_∞[SbI₅]²⁻ network predominantly stabilize the supramolecular assembly followed by N–H···I hydrogen bonds. The calculated growth morphology (GM) model fits very well to the experimental morphology. UV–Vis diffuse reflectance spectroscopy allowed us to determine the optical band gap to 3.15 eV. Density functional theory (DFT) calculations employing the B3LYP, CAM-B3LYP, and PBE0 functionals were benchmarked against experimental data. CAM-B3LYP best reproduced Sb–I bond lengths, while PBE0 more accurately captured the HOMO–LUMO gap and the associated electronic descriptors. These results support the assignment of an inorganic-to-organic [Sb–I] → π* charge-transfer excitation, and clarify how structural dimensionality and cation identity shape the material’s optoelectronic properties. Full article

This study employs density functional theory (DFT) to investigate the electronic and optical properties of molybdenum (Mo) and chalcogen (S, Se, Te) co-doped anatase TiO₂. Two co-doping configurations were examined: Model 1, where the dopants are adjacent, and Model 2, where the dopants are farther apart. The incorporation of Mo into anatase TiO₂ resulted in a significant bandgap reduction, lowering it from 3.22 eV (pure TiO₂) to range of 2.52–0.68 eV, depending on the specific doping model. The introduction of Mo-4d states below the conduction band led to a shift in the Fermi level from the top of the valence band to the bottom of the conduction band, confirming the n-type doping characteristics of Mo in TiO₂. Chalcogen doping introduced isolated electronic states from Te-5p, S-3p, and Se-4p located above the valence band maximum, further reducing the bandgap. Among the examined configurations, Mo–S co-doping in Model 1 exhibited most optimal structural stability structure with the fewer impurity states, enhancing photocatalytic efficiency by reducing charge recombination. With the exception of Mo–Te co-doping, all co-doped systems demonstrated strong oxidation power under visible light, making Mo-S and Mo-Se co-doped TiO₂ promising candidates for oxidation-driven photocatalysis. However, their limited reduction ability suggests they may be less suitable for water-splitting applications. The study also revealed that dopant positioning significantly influences charge transfer and optoelectronic properties. Model 1 favored localized electron density and weaker magnetization, while Model 2 exhibited delocalized charge density and stronger magnetization. These findings underscore the critical role of dopant arrangement in optimizing TiO₂-based photocatalysts for solar energy applications. Full article

The development of metallic coatings as Ni-Co alloys, with particular emphasis on their homogeneity, processability, and sustainability, is of the utmost significance. To address these challenges, the utilization of phenylsalicylimines (PSIs) as additives within deep eutectic solvents (DES) was investigated, assessing their influence on the electrodeposition process of these metals at an intermediate temperature of 60 °C, while circumventing aqueous reaction conditions. The findings demonstrated that the incorporation of PSIs markedly enhances coating uniformity, resulting in an optimal cobalt content of 37% and an average thickness of 24 µm. Electrochemical evaluations revealed improvements in charge and mass transfer, thereby optimizing process efficiency. Moreover, computational studies confirmed that PSIs form stable complexes with Co (II), modulating the electrochemical characteristics of the system through the introduction of the diethylamino electron-donating group, which significantly stabilizes the coordinated forms with both components of the DES. Additionally, the coatings displayed exceptional corrosion resistance, with a rate of 0.781 µm per year, and achieved an optimal hardness of 38 N HRC, conforming to ASTM B994 standards. This research contributes to the development of electroplating bath designs for metallic coating deposition and lays the groundwork for the advancement of sophisticated technologies in functional coatings that augment corrosion resistance and mechanical properties. Full article

Lead halide perovskite quantum dots, also known as perovskite nanocrystals, are considered one of the most promising photovoltaic materials for solar cells due to their outstanding optoelectronic properties and simple preparation techniques. The key factors restricting the photoelectric conversion efficiency of solar cell systems are the separation and transmission performances of charge carriers. Here, femtosecond time-resolved ultrafast spectroscopy was used to measure the interfacial charge transfer dynamics of different sizes of CsPbBr₃ assembled with TiO₂. The effect of perovskite size on the charge transfer is discussed. According to our experimental data analysis, the time constants of the interfacial electron transfer and charge recombination of the assembled systems of CsPbBr₃ and titanium dioxide become larger when the size of the CsPbBr₃ nanocrystals increases. We discuss the physical mechanism by which the size of perovskites affects the rate of charge transfer in detail. We expect that our experimental results provide experimental support for the application of novel quantum dots for solar cell materials. Full article

By adjusting NiCr target power, five CrNiBN coatings with different Ni contents were fabricated on 45 steel by magnetron sputtering with the aim of improving corrosion resistance of CrBN coatings in seawater. The structure and morphology of CrNiBN coatings were characterized by X-ray diffraction and scanning electron microscope, while its electrochemical properties were evaluated by open circuit potential, electrochemical impedance spectroscopy, and potential dynamic polarization. The results demonstrated that Ni incorporation could reduce the surface porosity of CrBN coatings from 16.8% to 7.7% as Ni content increased from 4.35 at% to 19.62 at%. On this basis, when Ni increased from 4.35 at% to 7.28 at%, self-corrosion potential gradually increased, which prompted the CrNiBN coating with 7.28 at% Ni to present the highest charge transfer resistance R_ct of 1.965 × 10⁴ Ω·cm² and the highest polarization resistance R_p of 74.9 kΩ·cm². However, more Ni doping from 12.54 at% to 19.62 at% would decrease self-corrosion potential and trigger oxidation. Consequently, the CrNiBN coatings with Ni content from 12.54 at% to 19.62 at% presented decreasing R_ct and R_p. Even so, the corrosion resistance of the CrNiBN coating was still better than that of CrBN coating indicating an improved corrosion inhibition efficiency by 12.53 times. Full article

This study presents the synthesis, physicochemical characterization, and biological evaluation of a novel ternary nickel(II) complex with isoleucine and 1,10-phenanthroline ligands, [Ni(Phen)(Ile)₂]∙6H₂O, designed as a potential antitumor agent. Single-crystal X-ray diffraction revealed a monoclinic structure (C2-space group) with an octahedral Ni(II) coordination involving Phen and Ile ligands. A Hirshfeld surface analysis highlighted intermolecular interactions stabilizing the crystal lattice, with hydrogen bonds (H···H and O···H/H···O) dominating (99.1% of contacts). Density functional theory (DFT) calculations, including solvation effects (in water and methanol), demonstrated strong agreement with the experimental geometric parameters and revealed higher affinity to the water solvent. The electronic properties of the complex, such as HOMO−LUMO gaps (3.20–4.26 eV) and electrophilicity (4.54–5.88 eV), indicated a charge-transfer potential suitable for biological applications through interactions with biomolecules. Raman and infrared spectroscopic studies showed vibrational modes associated with Ni–N/O bonds and ligand-specific deformations, with solvation-induced shifts observed. A study using ultraviolet–visible–near-infrared absorption spectroscopy demonstrated that the complex remains stable in solution. In vitro cytotoxicity assays against MCF-7 (breast adenocarcinoma) and HCT-116 (colorectal carcinoma) cells showed dose-dependent activity, achieving 47.6% and 65.3% viability reduction at 100 μM (48 h), respectively, with lower toxicity to non-tumor lung fibroblasts (GM07492A, 39.8%). Supporting the experimental data, we performed computational modeling to examine the pharmacokinetic profile, with particular focus on the absorption, distribution, metabolism, and excretion properties and drug-likeness potential. Full article

Defect engineering has recently emerged as a cutting-edge discipline for precise modulation of electronic structures in nanomaterials, shifting the paradigm in nanoscience from passive ‘inherent defect tolerance’ to proactive ‘defect-controlled design’. The deliberate introduction of defect—including vacancies, dopants, and interfaces—breaks the rigid symmetry of crystalline lattices, enabling new pathways for optimizing catalysis performance. This review systematically summarizes the mechanisms underlying defect-mediated electronic structure at active sites regulation, including (1) reconstruction of the electronic density of states, (2) tuning of coordination microenvironments, (3) charge transfer and localization effects, (4) spin-state and magnetic coupling modulation, and (5) dynamic defect and interface engineering. These mechanisms elucidate how defect-induced electronic restructuring governs catalytic activity and selectivity. We further assess advanced characterization techniques and computational methodologies for probing defects-induced electronic states, offering deeper mechanistic insights at atomic scales. Finally, we highlight recent breakthroughs in defect-engineered nanomaterials for catalytic applications, including hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and beyond, while discussing existing challenges in scalability, defect stability, and structure–property causality. This review aims to provide actionable principles for the rational design of defects to tailor electronic structures toward next-generation energy technologies. Full article

Covalent organic frameworks (COFs) have emerged as unique catalysts for photocatalysis; however, the relationship between their building block units and optoelectronic properties remains elusive. Herein, we explored the influence of building blocks on the optoelectronic properties of benzotrithiophene-based COFs (BTT-COFs) using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculation results suggested that three critical factors—the conjugated structure, planarity, and the introduction of nitrogen heteroatoms—significantly influenced charge separation and transfer within BTT-COFs. Structure–property relationships were established through several critical quantitative parameters, such as Sr, t, and CT. Among seven BTT-COFs, BTT-Tpa (Tpa: 4,4′,4″-triaminotriphenylamine) exhibited the most efficient charge separation and the highest charge transfer capability due to the electronegativity of triphenylamine, the delocalization of its lone pair electrons, and its unique star-shaped configuration. These theoretical results will provide an essential foundation for selecting donor–acceptor units in the design of novel COF materials for photocatalytic reaction applications. Full article

When a semiconducting sample is illuminated by an intensity-modulated monochromatic light beam with photon energy exceeding the band gap, part of the absorbed energy is directly converted into heat through photon–lattice interactions. This gives rise to a heat source that closely follows the temporal profile of the optical excitation, known as the fast heat source. Simultaneously, another portion of the absorbed energy is used to generate electron-hole pairs. These charge carriers diffuse together and recombine via electron–electron and electron–hole interactions, transferring their kinetic energy to the lattice and producing additional heating of the sample. This indirect heating mechanism, associated with carrier recombination, is referred to as the slow heat source. In this study, we develop a model describing surface temperature variations on the non-illuminated side of a thermally thin semiconductor exposed to a rectangular optical pulse, explicitly accounting for the contribution of surface charge carrier recombinations. Using this model, we investigate the influence of surface recombination velocity and the material’s plasma properties on the time-domain temperature response for both plasma-opaque and plasma-transparent samples. Our results demonstrate that charge carrier recombinations can significantly affect the transient photoacoustic signal recorded using a minimum volume cell, highlighting the potential of time-resolved photoacoustic techniques for probing the electronic properties of semiconductors. Full article