Search Results (84)

The potential energy curves and spectroscopic constants of the ground and several low-lying excited states of the Ca^q+-Kr (q = 0, 1, 2) van der Waals complexes were investigated using one- and two-electron pseudopotential approaches. This treatment effectively reduces the number of active electrons in Ca^q+-Kr to a single valence electron for q = 1 and two valence electrons for q = 0, allowing the use of large and flexible basis sets for both Ca and Kr atoms. Within this work, potential energy curves (PECs) were calculated at the SCF level for the Ca⁺-Kr system, while both SCF and full configuration interaction (FCI) calculations were performed for the neutral Ca-Kr. Spin–orbit coupling effects were explicitly included in all calculations to accurately describe the fine-structure splitting of the asymptotic atomic states. The short-range core–core interaction for Ca²⁺-Kr was obtained using high-level CCSD(T) calculations. Spectroscopic constants were derived from the computed PECs and compared with available theoretical and experimental results, showing consistent trends. Furthermore, the transition dipole moments (TDM) were evaluated as a function of internuclear distances, including spin–orbit effects, to provide a comprehensive description of the electronic structure and radiative properties of these weakly bound systems. Full article

Poly(vinylidene fluoride) (PVDF) nanofibers have emerged as promising materials for flexible piezoelectric sensors, yet their performance is fundamentally constrained by the limited formation and alignment of the electroactive β-phase. In this study, we report a phase-engineering strategy that integrates ionic functionalization, inorganic nanofiller incorporation, and post-fabrication corona poling to achieve enhanced crystalline ordering and electromechanical coupling in electrospun PVDF nanofibers. Tetrabutylammonium perchlorate increases solution conductivity, enabling uniform, bead-free fiber formation, while barium titanate nanoparticles act as nucleation centers that promote β-phase crystallization at the expense of the non-polar α-phase. Subsequent corona poling further aligns molecular dipoles and strengthens remnant polarization within both the PVDF matrix and embedded nanoparticles. Structural analyses confirm the synergistic evolution of crystalline phases, and piezoelectric measurements demonstrate a substantial increase in peak-to-peak output voltage under dynamic loading conditions. This combined phase-engineering approach provides a simple and scalable route to high-performance PVDF-based piezoelectric sensors and highlights the importance of coupling crystallization control with dipole alignment in designing next-generation wearable electromechanical materials. Full article

A compact LED (light emission diode)-based illumination unit controlled by a microcontroller was developed for recombination-type silicon sensor structures. The system employs an 8 × 8 LED matrix that provides programmable spatial excitation patterns across a 2.2 × 2.2 mm sensor surface. Its operation is based on changes in the silicon surface recombination properties upon analyte interaction, producing photocurrent variations of 10–50 nA depending on the dipole moment. Compared with conventional laser-based systems, the proposed LED illumination significantly reduces cost, complexity, and power consumption while maintaining sufficient optical intensity for reliable photoresponse detection. The embedded controller enables precise timing, synchronization with the photocurrent acquisition unit, and flexible adaptation for various biological fluid analyses. This implementation demonstrates a scalable and cost-efficient alternative to stationary LBIC setups and supports integration into portable or IoT-compatible diagnostic systems. For comparative screening, the LED array was used instead of the focused laser beam typically employed in LBIC (laser beam-induced current) measurements. This paper substantially reduced the peak optical intensity at the sample surface, minimizing local thermal heating critical for enzyme-based or plasma samples sensitive to temperature fluctuations. Photocurrent mapping reveals charge-state modification of recombination centers at the SiOx/Si interface under optical excitation. Further optimization is expected for compact or simplified configurations, particularly those aimed at portable applications and automated physiological monitoring systems. Full article

This paper presents a wideband multi-linear polarization reconfigurable antenna featuring five linear polarization states. We use the semi-ellipsoidal dipoles as the main radiators to broaden the operating bandwidth; the states of linear polarizations are switched by controlling the ON/OFF of PIN diodes between feeding pads and dipoles to excite a specific pair of dipoles. A 7 × 7 AMC array is added below the antenna to obtain a small height of 0.14 λ₀ (λ₀ is the free space wavelength at the operating frequency). Prototypes of the designed antenna are fabricated, and experimental results illustrate that the proposed antenna yields an impedance bandwidth of 50% (from 2.25 GHz to 3.75 GHz) for all polarization states, stable radiation patterns, and low cross-polarization within the operating band. In addition, the maximum gain reaches 8.1 dBi. The proposed five linear-polarized switching antenna with wide band and low-profile features can be applied in reconfigurable conformal array antennas, thus flexibly realizing linear polarization reconfiguration of conformal arrays in radar and military platforms. Full article

This presented study depicts the synthesis of three novel carbazole–thiazole conjugates, thoroughly investigating their spectroscopic properties as well as evaluating their biological activity as tyrosinase inhibitors. Additionally, we investigated the possibility of using Concanavalin A (ConA) complexes with dyes from a theoretical point of view, developing a promising protein-based strategy of delivery of dyes to the target cells. The tyrosinase inhibition assay showed that compounds K1 and K3 demonstrated higher activity than the kojic acid with IC₅₀ values of 46 and 59 mM, respectively. Among the tested compounds, carbazole K3 exhibits the most pronounced nonlinear optical response due to its high electronic flexibility, strong solvatochromism, large excited-state dipole moments, and efficient intramolecular charge transfer. Additionally, all investigated carbazoles demonstrate high ability to form stable supramolecular complexes with ConA, which was confirmed using molecular docking studies. It was found experimentally and theoretically that the compound K3 has the best biophysical parameters, making it a promising candidate for potential diagnostic applications. Full article

Enhancing light absorption in two-dimensional (2D) materials, particularly few-layer structures, is critical for advancing optoelectronic devices such as light sources, photodetectors, and sensors. However, conventional absorption enhancement strategies often suffer from unstable resonant wavelengths and low-quality factors (Q-factors) due to the inherent weak light–matter interactions in 2D materials. To address these limitations, we propose an all-dielectric metasurface graphene-perfect absorber based on toroidal dipole bound state in the continuum (TD-BIC) with an ultra-narrow bandwidth and stable resonant wavelength. The proposed structure achieves tunable absorption linewidths spanning three orders of magnitude (6 nm to 0.0076 nm) through critical coupling modulation. Furthermore, the operational wavelength can be flexibly extended to any near-infrared region by adjusting the grating width. This work establishes a novel paradigm for enhancing the absorption of 2D materials in photonic device applications. Full article

The persistent contamination of aquatic environments by heavy metals, particularly Pb²⁺, Cd²⁺, and Cu^2+, poses a serious global threat due to their toxicity, persistence, and bioaccumulative behavior. In response, low-cost and eco-friendly adsorbents are being explored, among which CaCO₃-based biocomposites derived from mollusk shells have shown exceptional performance. In this study, a hybrid biocomposite composed of poly(vinyl alcohol) (PVA) and oyster shell-derived CaCO₃ was computationally investigated using Density Functional Theory (DFT) to elucidate the electronic and structural basis for its high metal-removal efficiency. Calculations were performed at the B3LYP/6-311++G(d,p), M05-2X/6-311+G(d,p), and M06-2X/6-311++G(d,p) levels using GAUSSIAN 16. Among them, B3LYP was identified as the most balanced in terms of accuracy and computational cost. The hybridization with CaCO₃ reduced the HOMO-LUMO gap by 20% and doubled the dipole moment (7.65 Debye), increasing the composite’s polarity and reactivity. Upon chelation with metal ions, the gap further dropped to as low as 0.029 eV (Cd²⁺), while the dipole moment rose to 17.06 Debye (Pb²⁺), signaling enhanced charge separation and stronger electrostatic interactions. Electrostatic potential maps revealed high nucleophilicity at carbonate oxygens and reinforced electrophilic fields around the hydrated metal centers, correlating with the affinity trend Cu²⁺ > Cd²⁺ > Pb²⁺. Fukui function analysis indicated a redistribution of reactive sites, with carbonate oxygens acting as ambiphilic centers suitable for multidentate coordination. Natural Bond Orbital (NBO) analysis confirmed the presence of highly nucleophilic lone pairs and weakened bonding orbitals, enabling flexible adsorption dynamics. Furthermore, NCI/RDG analysis highlighted attractive noncovalent interactions with Cu²⁺ and Pb²⁺, while FT-IR simulations demonstrated the formation of hydrogen bonding (O–H···O=C) and Ca²⁺···O coordination bridges between phases. Full article

This study investigated the impact of zinc oxide’s (ZnO’s) morphology on the piezoelectric performance of polyvinylidene fluoride (PVDF) composites for flexible sensors. Rod-like (NR) and sheet-like (NS) ZnO nanoparticles were synthesized via hydrothermal methods and incorporated into PVDF through direct ink writing (DIW). The structural analyses confirmed the successful formation of wurtzite ZnO and enhanced β-phase content in the PVDF/ZnO composites. At a degree of 15 wt% loading, the ZnO-NS nanoparticles achieved the highest β-phase fraction (81.3%) in PVDF due to their high specific surface area, facilitating dipole alignment and strain-induced crystallization. The optimized PVDF/ZnO-NS-15 sensor demonstrated superior piezoelectric outputs (4.75 V, 140 mV/N sensitivity) under a 27 N force, outperforming its ZnO-NR counterparts (3.84 V, 100 mV/N). The cyclic tests revealed exceptional durability (<5% signal attenuation after 1000 impacts) and a rapid response (<100 ms). The application trials validated their real-time motion-monitoring capabilities, including finger joint flexion detection. This work highlights the morphology-dependent interfacial polarization as a critical factor for high-performance flexible sensors, offering a scalable DIW-based strategy for wearable electronics. Full article

This study reports the synthesis and characterization of two solvatochromic pentacyanoferrate(II) complexes. Their structural design incorporates ligands with flexible xylylene bridges and distinct heterocycles—one combining 4-dimethylaminopyridine (DMAP) with 4,4′-bipyridine, and the other isoquinoline with 4,4′-bipyridine. Their structural diversity enables the complexes to engage in a broad range of solvent–solute interactions, providing valuable insights into the behavior of solvents and media with regard to polarity, through sizable solvatochromic shifts. Their solvatochromism is examined using a set of nine solvents and solvent mixtures. The solvatochromic sensitivities to polarity changes, expressed through a variety of polarity parameters and functions, are determined. Moreover, using a set of four complementary linear solvation energy relationships (LSERs), the roles of solvent polarity, solute–solvent interactions and the molecular responsiveness of the two compounds to different media are investigated. Additionally, their dipole moments in the ground and MLCT-excited states are determined using a suitable model, namely that of Suppan and Tsiamis. As a step further, the polarity sensing aptitude of the two solvatochromic compounds is examined in aqueous urea solutions at varying urea concentrations. The solvatochromic sensitivity of the two compounds is compared with that of a model cyanoferrate(II) complex, Fe^II(CN)₂(phen)₂. The two compounds clearly surpass the sensitivity of Fe^II(CN)₂(phen)₂ with subtle solvent polarity changes induced by varying the urea concentration. An LSER describing and predicting the solvatochromic effects in aqueous urea is developed and tested. Full article

In this work, Mg²⁺ modified chitosan (Mg²⁺/CS) is proposed and successfully designed. By investigating the effects of the Mg²⁺ and CS interaction on hydrogen bonding, dipoles, charge density, surface potential, and roughness, the coordination between Mg²⁺ and CS is verified and the mechanism of coordination improving tribological properties is elucidated. The Mg²⁺/CS coordination structure enhances intermolecular interactions, promoting the formation of new hydrogen bonds and increasing the dipoles. Compared to CS, the relative dielectric constant of Mg²⁺/CS increased by 76%, the surface potential increased by 70 mV, and the root mean square roughness increased by 39.4 nm. The open-circuit voltage, short-circuit current, and charge density of the triboelectric nanogenerator (TENG) fabricated from Mg²⁺/CS were increased by 100%, 94%, and 75%, respectively, compared to the CS-TENG fabricated from pure CS. The coordination of Mg²⁺ increased the charge density of the Mg²⁺/CS-TENG, significantly enhancing its charge transfer capability. The Mg²⁺/CS-TENG successfully provided power for photodetectors and LEDs. Mg²⁺/CS exhibited excellent flexibility and skin adhesion, and the Mg²⁺/CS-TENG successfully converted the mechanical energy generated by human joint motion into electrical signals. The coordination structure of Mg²⁺ with CS enhances the triboelectric performance of Mg²⁺/CS-TENG, providing new light for the research of chitosan-based TENGs. Full article

Discrete Dipole Approximation (DDA) is a rapidly developing numerical method in recent years. DDA has found wide application in many research fields including plasmonics and atmospheric optics. Currently, few DDA packages based on Python have been reported. In this work, a Python package called CPDDA is developed. It can be used to simulate the light-scattering and -absorption properties of arbitrarily shaped particles. CPDDA uses object-oriented programming, offers high flexibility and extensibility, and provides a comprehensive database of refractive indices. The package uses the biconjugate gradient method and fast Fourier transform for program acceleration and memory optimization, and it uses parallel computation with graphics processing units to enhance program performance. The accuracy and performance of CPDDA were demonstrated by comparison with Mie theory, the MATLAB package MPDDA, and the Python package pyGDM2. Finally, CPDDA was used to simulate the variations in light-absorption and -scattering properties of ZnO@Au core-shell nanorods based on the particle size. CPDDA is useful for calculating light-scattering and -absorption properties of small particles and selecting materials with excellent optical properties. Full article

This article presents a novel, compact, and flexible dual-band magnetoelectric dipole rectenna designed for radio frequency (RF) energy harvesting. The rectenna consists of a unique antenna structure, combining electric and magnetic dipoles to create unidirectional radiation patterns, minimizing interference from the human body. The rectifier is integrated with the antenna through conjugate matching, eliminating the need for additional matching circuits, reducing circuit losses, minimizing design complexity, and improving conversion efficiency. The proposed rectenna utilizes a flexible graphene film as the radiating element, which offers excellent conductivity and corrosion resistance, enabling conformal operation in diverse scenarios. Simulation and experimental results show that the rectenna operates effectively at 3.5 GHz and 4.9 GHz, achieving peak conversion efficiencies of 53.43% and 43.95%, respectively, at an input power of 4 dBm. The simulated and measured results achieved good agreement. The rectenna maintains stable performance under various bending conditions, demonstrating its suitability for flexible, wearable RF energy-harvesting systems. Full article

We developed a metal-compatible RFID dipole antenna. The antenna consists of three layers, including the top metal, dielectric substrate, and bottom metal, with the top metal and bottom metal of the dipole antenna shorted at the side edges of the antenna. In order to accurately measure the gain and reflection coefficient (|S11|) of the antenna in the desired frequency band, an impedance matching circuit was created using an open stub around the feeding section of the antenna. The simulation and measurement results of the |S11| and antenna’s realized gain are presented in this paper. The measured |S11| has similar characteristics to the design results at around 915–940 MHz. The size of the proposed antenna is 70 mm × 50 mm × 1.636 mm. In addition, the antenna can be bent at 0, 3, or 5 divisions to fit curved metal objects such as lithium-ion batteries (LIBs). This antenna structure is a fundamental area of study for future application to flexible substrates. Conductive adhesive tape (copper tape) was used to connect each section. The surface of the copper tape was fixed with adhesive to prevent it from peeling off. In the simulation and measurement, it was confirmed that our proposed antenna could operate around the desired frequency band. In the future, we plan to install an IC chip in the antenna input section and work towards implementing it in society. Full article

Running-out detection of the liquids in an infusion bag is important for medical treatment. This paper proposed a simple low-cost sensing scheme with an artificial magnetic conductor (AMC) antenna for liquid-running-out detection in infusion bags. The proposed antenna consists of a dipole antenna supported by an AMC layer. It operates in the 2.4 GHz ISM band in the without-liquid state, in the 2.0 GHz ISM band in the with-liquid state, and can be used for liquid sensing. The AMC layer isolates interference from the surrounding environment such as the standing pole. It also enhances antenna performance and improves monitoring sensitivity. This gives a peak gain of 6.45 dBi and a radiation efficiency of 98% in the without-liquid state. Meanwhile, the with-liquid state can achieve a peak gain of 4.5 dBi and a radiation efficiency of 93%. The proposed antenna is fabricated and measured, verifying its sensing performance of the liquid in the infusion bag. This antenna’s design is flexible, compact, precise, and suitable for biomedical wireless sensing. Full article

Molecular design strategies such as noncovalent conformational locks, self-assembly, and D-A molecular skeletons have been extensively used to devise efficient and stable hole transport materials. Nevertheless, most of the existing excellent examples involve only single or dual strategies, and triple strategies remain scarcely reported. Herein, we attempt to develop two quinoxaline-based hole transport materials (DQC-T and DQ-T-QD) through a triple strategy encompassing an S···N noncovalent conformational lock, D-A molecular skeletons, and self-assembly or conjugate engineering. The S···N noncovalent conformational lock formed by thiophene sulfur atoms and quinoxaline nitrogen atoms improves molecular planarity, further inducing the formation of high-quality perovskite films and enhancing hole transport ability; the asymmetric D-A molecular backbone endows the material with a larger dipole moment (μ = 5.80 D) to promote intramolecular charge transfer; and the carboxyl group, methoxy, and sulfur atom establish strong interactions between the NiO_x and perovskite layers, including self-assembly and defect passivation, which mitigates the occurrence of detrimental interfacial charge recombination and reactions. Thus, the 2-thiophenecarboxylic acid derivative DQC-T, featuring an asymmetric D-A molecular backbone, exhibits superiority in terms of good interface contact, hole extraction, and transport compared to DQ-T-QD with a D-A-π-A-D type structure. Naturally, the optimal power conversion efficiency of NiO_x/DQC-T-based p-i-n flexible perovskite solar cells is 18.12%, surpassing that of NiO_x/DQ-T-QD-based devices (16.67%) and NiO_x-based devices with or without DQC (a benzoic acid derivative without a noncovalent conformational lock) as co-HTMs (16.75% or 15.52%). Our results reflect the structure–performance relationship well, and provide a referable triple strategy for the design of new hole transport materials. Full article