Electronic Characteristics Research Articles

Development of Thermoplastic Bi-Component Electrodes for Triboelectric Impact Detection in Smart Textile Applications

Smart textiles provide a significant technological advancement, but their development must balance traditional textile properties with electronic features. To address this challenge, this study introduces a flexible, electrically conductive composite material that can be fabricated using a continuous bi-component extrusion process, making it ideal for sensor electrodes. The primary aim was to create a composite for the filament’s core, combining multi-walled carbon nanotubes (MWCNTs), polypropylene (PP), and thermoplastic elastomer (TPE), optimised for conductivity and flexibility. This blend, suitable for bi-component extrusion processes, exemplifies the role of advanced materials in combining electrical conductivity, mechanical flexibility, and processability, which are essential for wearable technology. The composite optimisation balanced MWCNT (2.5, 5, 7.5, and 10 wt.%) and TPE (0, 25, and 50 wt.%) in a PP matrix. There was a significant decrease in electrical resistivity between 2.5 and 5 wt.% MWCNT, with electrical resistivity ranging from (7.64 ± 4.03)104 to (1.15 ± 0.10)10−1 Ω·m. Combining the composite with 25 wt.% TPE improved the flexibility, while with 50 wt.% TPE decreased tensile strength and hindered the masterbatch pelletising process. The final stage involved laminating the composite filament electrodes, with a 5 wt.% MWCNT/PP/(25 wt.% TPE) core and a TPE sheath, into a textile triboelectric impact detection sensor. This sensor, responding to contact and separation, produced an output voltage of approximately 5 V peak-to-peak per filament and 15 V peak-to-peak with five filaments under a 100 N force over 78.54 cm2. This preliminary study demonstrates an innovative approach to enhance the flexibility of conductive materials for smart textile applications, enabling the development of triboelectric sensor electrodes with potential applications in impact detection, fall monitoring, and motion tracking.

Introduction of 2D materials heterostructures' properties

Since the successful fabrication and characterization of graphene, it has demonstrated many unprecedented exceptional properties, garnering extensive attention and research interest. Simultaneously, studies on graphene have propelled the development of research into other two-dimensional (2D) materials. Research in this field has achieved significant breakthroughs and rapid progress, establishing itself as a prominent focus in condensed matter physics and materials science. Initially, studies on 2D materials primarily concentrated on single-layer 2D materials. Later, researchers discovered that stacking two or more different 2D materials could also result in the formation of novel 2D materials, collectively referred to as 2D material heterostructures. 2D material heterostructures have attracted substantial interest in condensed matter physics and materials science due to their unique nanoscale properties. These heterostructures demonstrate remarkable optical and electronic characteristics, making them ideal candidates for the development of atomically thin devices. This review summarizes recent advancements in 2D material heterostructure research and explores potential future directions and developments in this rapidly evolving field

π‐Conjugated Polymers for High‐Performance Organic Electrochemical Transistors: Molecular Design Strategies, Applications and Perspectives

AbstractThe last decade has witnessed significant progress in organic electrochemical transistors (OECTs) due to their enormous potential applications in various bioelectronic devices, such as artificial synapses, biological interfaces, and biosensors. The remarkable advance in this field is highly powered by the development of novel organic mixed ionic/electronic conductors (OMIECs). π‐Conjugated polymers (CPs), which are widely used in various optoelectronics, are emerging as key channel materials for OECTs. In this review, after briefly introducing OECT, we then mainly focus on the latest progress in CPs for high‐performance OECTs. The correlations of their structure, basic physicochemical properties, and device performance are elucidated by evaluating their electronic characters, optoelectronic properties, and OECT performance. Then, the applications of CP‐based OECTs are briefly presented. Finally, we discuss several remaining issues or challenges in this field and give our insights into advancing CPs for enhanced OECT performance.

Assessing Design Space for the Device-Circuit Codesign of Nonvolatile Memory-Based Compute-in-Memory Accelerators.

Unprecedented penetration of artificial intelligence (AI) algorithms has brought about rapid innovations in electronic hardware, including new memory devices. Nonvolatile memory (NVM) devices offer one such attractive alternative with ∼2× density and data retention after powering off. Compute-in-memory (CIM) architectures further improve energy efficiency by fusing the computation operations with AI model storage. Electronic characteristics of NVM devices, like resistance in the two resistance states, directly affect the circuit designers' decisions and result in the varying performance of NVM-CIM chips. In this mini review, we assess the bounds on device resistances for accuracy and circuit performance to suggest recommendations to device engineers for frictionless device-circuit-system interactions. Furthermore, we review challenges in reliably programming NVM devices, followed by benchmarking recent NVM-CIM chips. Our literature review and analytical modeling reveal that a high resistance ratio and low variability are favored, and the resistance in a low resistance state is bound by accuracy and circuit performance constraints.

Ligand-Induced Intramolecular Cuprophilic and Argentophilic Interactions in Bimetallic Cu(I) and Ag(I) Phosphine Complexes and the Assessment of Their Antityrosinase and Antibacterial Effects.

Binuclear silver(I) and copper(I) complexes, 1 and 5, with bridging diphenylphosphine ligands were prepared. In 1, the silver(I) center is located inside a trigonal plane composed of three phosphorus donors from three separate and bridging dppm ligands. The fourth coordination site is filled with neighboring silver(I) ions. The short Ag···Ag distance, as a result of small bite angles from bridging dppm ligands, was determined to be 2.9463(4) Å. In 5, the Cu···Cu distance is 2.915(6) Å, significantly shorter than that observed in comparable structures. Intramolecular hydrogen bonding interactions in these complexes, such as C-H···F, C-H···O, and O-H···F interactions and π···π interactions, played a significant role in the crystal packing and stability of these molecules in the solid state. Derivatization of 1 and 5 using selected sulfur donor dialkyldithiophosphates gave six novel heteroleptic binuclear complexes. Single crystal X-ray diffraction studies of five of these complexes revealed interesting structural features, including strong metallophilic interactions in 1 and 5 and multiple intramolecular and intermolecular hydrogen bonding interactions. The antibacterial activities of complexes 1, 2, 3, 7, and 8 were also screened against gram-positive (Staphylococcus aureus PTCC 1112) and gram-negative (Escherichia coli PTCC 1330) bacteria. Antityrosinase and hemolytic effects of the selected compounds were also determined. Time-dependent density functional theory (TD-DFT), interaction region indicator (IRI), and fuzzy atom bond order (FBO) analyses of the selected complexes provided insights into the electronic and structural characteristics of the metal complexes.

Unearthing the emerging properties at buried oxide heterointerfaces: the γ-Al2O3/SrTiO3 heterostructure.

The symmetry breaking that is formed when oxide layers are combined epitaxially to form heterostructures has led to the emergence of new functionalities beyond those observed in the individual parent materials. SrTiO3-based heterostructures have played a central role in expanding the range of functional properties arising at the heterointerface and elucidating their mechanistic origin. The heterostructure formed by the epitaxial combination of spinel γ-Al2O3 and perovskite SrTiO3 constitutes a striking example with features distinct from perovskite/perovskite counterparts such as the archetypical LaAlO3/SrTiO3 heterostructure. Here, non-isomorphic epitaxial growth of γ-Al2O3 on SrTiO3 can be achieved even at room temperature with the epitaxial union of the two distinct crystal structures resulting in modification of the functional properties by the broken cationic symmetry. The heterostructure features oxygen vacancy-mediated conductivity with dynamically adjustable electron mobilities as high as 140 000 cm2 V-1 s-1 at 2 K, strain-tunable magnetism and an unsaturated linear magnetoresistance exceeding 80 000% at 15 T and 2 K. Here, we review the structural, electronic and magnetic characteristics of the γ-Al2O3/SrTiO3 heterostructure with a particular emphasis on elucidating the underlying mechanistic origins of the various properties. We further show that γ-Al2O3/SrTiO3 may break new grounds for tuning the electronic and magnetic properties through dynamic defect engineering and polarity modifications, and also for band engineering, symmetry breaking and silicon integration.

Prediction of quaternary SnGeS2As4 monolayer as a promising photocatalyst for water splitting: a DFT study

Abstract The SnGeS2As4 monolayer was studied by first-principles calculations to estimate its potential for used as photocatalyst in water splitting process. The stability of this structure is confirmed based on the analysis of its phonon dispersion and AIDM simulation. The electronic features including density of state (DOS), band structure, and Bader charge were calculated. These data show the role of each constitute element in the formation of covalent π− and σ−bonds, which play important role in stabilizing the buckled honeycomb structure. Besides, the DOS and band structure also provide information regarding to the high light absorption rate α(ω) of 105–105 cm−1. The positions of valence band maximum (VBM) and conduction band minimum (CBM) are suitable for generation of hydrogen and oxygen gases. The SnGeS2As4 monolayer also has optimal work function 5.16 eV for water splitting process and a rather high solar-to-hydrogen efficiency ηSTH = 13.11%. It is worth to note that SnGeS2As4 monolayers with strains ranging from −2% to 6% are still capable to trigger redox reactions in the water splitting process. Moreover, the tensile trains slightly increase the light absorption rates. Such characteristics not only make SnGeS2As4 monolayer a suitable photocatalyst for water splitting but also ensure its performance in wider range of applications

G-C3N4 S-Scheme Homojunction through van der Waals Interface Regulation by Intrinsic Polymerization Tailoringfor Enhanced Photocatalytic H2 Evolution and CO2 Reduction.

The effective S-scheme homojunction relies on the precise regulation of band structure and construction of advantaged charge migration interfaces. Here, the electronic structural properties of g-C3N4 were modulated through meticulous polymerization of self-assembled supramolecular precursors. Experimental and DFT results indicate that both the intrinsic bandgap and surface electronic characteristics were adjusted, leading to the formation of an in-situ reconstructed homojunction interface facilitated by intrinsic van der Waals forces. The homojunction catalyst, composed of g-C3N4 nanodots and ultra-thin g-C3N4 nanoflakes, exhibited a significant S-scheme carrier separation mechanism, which enhances the utilization of electrons and holes. Consequently, under AM 1.5 light irradiation (~100 mW/cm2), the g-C3N4 homojunction photocatalyst achieved a remarkable hydrogen evolution rate of 580 μmol h-1. Furthermore, a reversed CH4 selectivity in CO2 reduction was observed, yielding 80.30 μmol g-1 h-1 with a selectivity of 96.86%, in contrast to the performance of bulk g-C3N4, which produced only 2.22 μmol g-1 h-1 with the 15.69% CH4 selectivity. These findings not only highlight the significant potential of the g-C3N4 homojunction photocatalyst for hydrogen production and CO2 reduction but also propose a superior and effective strategy for optimizing the structural properties of g-C3N4, which are crucial for the design of photocatalytic reactions.

Structural and electronic features enabling delocalized charge-carriers in CuSbSe2

Inorganic semiconductors based on heavy pnictogen cations (Sb3+ and Bi3+) have gained significant attention as potential nontoxic and stable alternatives to lead-halide perovskites for solar cell applications. A limitation of these novel materials, which is being increasingly commonly found, is carrier localization, which substantially reduces mobilities and diffusion lengths. Herein, CuSbSe2 is investigated and discovered to have delocalized free carriers, as shown through optical pump terahertz probe spectroscopy and temperature-dependent mobility measurements. Using a combination of theory and experiment, the critical enabling factors are found to be: 1) having a layered structure, which allows distortions to the unit cell during the propagation of an acoustic wave to be relaxed in the interlayer gaps, with minimal changes in bond length, thus limiting deformation potentials; 2) favourable quasi-bonding interactions across the interlayer gap giving rise to higher electronic dimensionality; 3) Born effective charges not being anomalously high, which, combined with the small bandgap (≤1.2 eV), result in a low ionic contribution to the dielectric constant compared to the electronic contribution, thus reducing the strength of Fröhlich coupling. These insights can drive forward the rational discovery of perovskite-inspired materials that can avoid carrier localization.

Synthesis, Structure, DFT Investigation, and In Silico Anticancer Activity of N‐(4‐Methoxyphenyl)‐N′‐Methyl Thiourea

AbstractThe molecule of N‐(4‐methoxyphenyl)‐N′‐methyl thiourea (NMTU) was synthesized and characterized through FT‐IR, UV–vis, and 1H, 13C NMR analyses. Its absolute structure was established using single‐crystal X‐ray diffraction (SC‐XRD). The compound crystallizes in the P21/c space group of the monoclinic crystallographic system. Additionally, theoretical evaluations were performed using the density functional theory (DFT) with the B3LYP functional at the 6‐311G(d,p) basis set in the gas phase, showing that the theoretical geometry is in agreement with the X‐ray structural parameters. The analysis of the 3D structure, including dihedral angles, revealed that the compound was non‐planar. The HOMO and LUMO energy values, the global chemical reactivity descriptors, and the molecular electrostatic potential (MEP) were calculated, highlighting the molecule's positive and negative regions, as well as its stability and several electronic characteristics. Hirshfeld surface and 2D fingerprint plots were used to study intermolecular interactions within the crystal. The identified predominant interactions were H⋅⋅⋅H (58.1%), S⋅⋅⋅H/H⋅⋅⋅S (19%), and C⋅⋅⋅H/H⋅⋅⋅C (18.4%). Non‐bonded and weak interactions were investigated using the reduced density gradient (NCI‐RDG). Also, Mulliken charge distribution and natural bond orbital (NBO) analysis for electron transfer were performed at the same theoretical level. Finally The absorption, distribution, metabolism, excretion, and toxicity (ADMET) assessment followed by molecular docking studies were conducted to explore the toxicity and the biological activity of NMTU against mitochondria‐related disease and binding energies with the target protein (PDB ID: 1NTK).

Zirconium-Mediated Carbon-Fluorine Bond Functionalisation Through Cyclohexyne “Umpolung”

Polarity reversal, or “umpolung”, is a widely acknowledged strategy to allow organic functional groups amenable to react in alternative ways to the usual preference set by their electronic features. In...

Chiral nanomaterials as vaccine adjuvants: a new horizon in immunotherapy.

Chiral nanomaterials are emerging as a promising class of vaccine adjuvants with the potential to significantly enhance vaccine efficacy, especially in the context of cancer immunotherapy. These nanomaterials can trigger enantioselective immune responses, enabling more precise and efficient vaccines. Their distinctive optical, electronic, and catalytic characteristics, along with the ability to be engineered with specific physical and chemical properties, make them highly suitable for next-generation vaccines development. Chiral nanomaterials can enhance antigen presentation, modulate the tumor microenvironment, and boost the efficacy of immune responses, particularly against complex diseases such as cancer. Nevertheless, significant challenges remain, such as ensuring the reproducibility of their synthesis, conducting thorough safety assessments, and gaining a deeper understanding of their interactions with the immune system. Continued research and development are crucial to unlocking the potential of chiral nanomaterials in vaccine technology, thus paving the way for more effective, targeted, and personalized immunotherapies.

Exploring the multifaceted properties of BC[formula omitted] semiconductor monolayer: Insights from density functional theory

This study presents the first investigation of BC3 semiconductor monolayer using DFT to reveal its electronic, thermal, and optical characteristics. Phonon band structure and ab-initio molecular dynamics simulations provide evidence that BC3 semiconductor monolayer has the characteristics of a dynamically and thermally stable structure. The electronic band structure of the BC3 monolayer is studied, revealing a direct band gap and the electron charge distribution indicates dominant covalent bonds in the structure. Analysis of thermal properties, such as entropy, heat capacity, and thermal conductivity, at different temperatures, demonstrated that the BC3 monolayer displays substantial lattice thermal conductivity. The optical behavior of BC3 in reaction to infrared light is characterized by notable fluctuations in the refractive index and optical conductivity. The existence of a prominent peak with high intensity in the dielectric function indicates significant absorption in the infrared range, emphasizing the material’s potential for applications in optoelectronics and energy harvesting. The results emphasize the promise of the BC3 semiconductor monolayer as a versatile substance for cutting-edge optoelectronic applications, which will contribute to improvements in infrared technology and other related sectors.

Ab initio prediction of a two-dimensional MgO2C6 monolayer with intrinsic semiconducting characteristics: tunable electronic and optical characteristics through the application of mechanical strain

Ab initio prediction of a two-dimensional MgO2C6 monolayer with intrinsic semiconducting characteristics: tunable electronic and optical characteristics through the application of mechanical strain

Microbially mediated iron redox processes for carbon and nitrogen removal from wastewater: Recent advances.

Iron is the most abundant redox-active metal on Earth. The microbially mediated iron redox processes, including dissimilatory iron reduction (DIR), ammonium oxidation coupled with Fe(III) reduction (Feammox), Fe(III) dependent anaerobic oxidation of methane (Fe(III)-AOM), nitrate-reducing Fe(II) oxidation (NDFO), and Fe(II) dependent dissimilatory nitrate reduction to ammonium (Fe(II)-DNRA), play important parts in carbon and nitrogen biogeochemical cycling globally. In this review, the reaction mechanisms, electron transfer pathways, functional microorganisms, and characteristics of these processes are summarized; the prospective applications for carbon and nitrogen removal from wastewater are reviewed and discussed; and the research gaps and future directions of these processes for the treatment of wastewater are also underlined. This review is expected to give new insights into the development of economic and environmentally friendly iron-based wastewater treatment procedures.

Why does silicon have an indirect band gap?

It is difficult to intuit how electronic structure features—such as band gap magnitude, location of band extrema, effective masses, etc.—arise from the underlying crystal chemistry of a material. Here we...

Archaerhodopsin 3 is an ideal template for the engineering of highly fluorescent optogenetic reporters.

Archaerhodopsin-3 (AR-3) variants stand out among other rhodopsins in that they display a weak, but voltage-sensitive, near-infrared fluorescence emission. This has led to their application in optogenetics both in cell cultures and small animals. However, in the context of improving the fluorescence characteristics of the next generation of AR-3 reporters, an understanding of their ultrafast light-response in light-adapted conditions, is mandatory. To this end, we present a combined experimental and computational investigation of the excited state dynamics and quantum yields of AR-3 and its DETC and Arch-5 variants. The latter always display a mixture of all-trans/15-anti and 13-cis/15-syn isomers, which leads to a bi-exponential excited state decay. The isomerisation quantum yield is reduced more than 20 times as compared to WT AR-3 and proves that the steady-state fluorescence is induced by a single absorption photon event. In wild-type AR-3, we show that a 300 fs, barrier-less and vibrationally coherent isomerization is driven by an unusual covalent electronic character of its all-trans retinal chromophore leading to a metastable twisted diradical (TIDIR), in clear contrast to the standard charge-transfer scenario established for other microbial rhodopsins. We discuss how the presence of TIDIR makes AR-3 an ideal candidate for the design of variants with a one-photon induced fluorescence possibly reaching the emission quantum yield of the top natural emitter neorhodopsin (NeoR).

The optoelectronic properties of boron nitride nanotubes of armchair (7, 7) and zigzag (12, 0) types: A theoretical study

In this article, the electronic and optical properties of single-walled boron nitride nanotubes (SWBNNTs) in zigzag (12, 0) and armchair (7, 7) configurations were examined using density functional theory (DFT) with the Vienna Ab initio Simulation Package (VASP). The analysis shows that SWBNNTs exhibit electronic characteristics with a density of states and an electronic band gap around 4 eV. Regarding optical properties, the calculations reveal key features such as absorption, reflection, and dielectric constant, with a notably strong absorption peak in the ultraviolet region. These results highlight the potential of SWBNNTs for applications in optoelectronic devices.

Pristine and Alkaline Earth Metal‐Decorated C24N24 Fullerenes as Potential Sensors for Halomethanes: A Comparative DFT Investigation

AbstractIn this paper, attempts were made to investigate the adsorption potential of pristine and alkaline earth metal (AEM)‐decorated C24N24 fullerenes toward the halomethanes (XCH3, where X═F, Cl, and Br). By means of DFT calculations, the XCH3⋯C24N24 and ⋯AEM@C24N24 complexes (AEM═Be and Mg) were adequately examined. Upon energetic features, the FCH3⋯Mg@C24N24 complex exhibited the most negative adsorption and interaction energies with values of −21.01 and −22.61 kcal/mol, respectively. From thermodynamic analysis, spontaneous and exothermic natures of XCH3⋯Mg@C24N24 interactions were affirmed, unveiling favorable role of Mg decoration in enhancing the adsorption process. From SAPT analysis, the electrostatic forces dominated the interactions within the XCH3⋯C24N24 and ⋯Be/Mg@C24N24 complexes. Upon FMOs analysis, notable alterations in the distribution of molecular orbitals of studied fullerenes were noticed, indicating the effect of XCH3 adsorption on the electronic features of the studied fullerenes. Further, the Egap values were decreased after the adsorption process which enhanced electrical conductivity of studied fullerens. From DOS plots, the capacity of the C24N24 and Be/Mg@C24N24 to adsorb the XCH3 molecules was affirmed. Solvation energies demonstrated the favorability of the studied adsorption process in the water phase. The present findings established C24N24 and AEM@C24N24 fullerenes as potential effective candidates for detecting halomethanes.

Size‐adjustable High‐Entropy Alloy Nanoparticles as an Efficient Platform for Electrocatalysis

The high entropy alloy (HEA) possesses distinctive thermal stability and electronic characteristics, which exhibits substantial potential for diverse applications in electrocatalytic reactions. However, accurately controlling the size of HEA still remains a challenge, especially for the ultrasmall HEA nanoparticles. Herein, we firstly calculate and illustrate the size impact on the electronic structure of HEA and the adsorption energies of crucial intermediates in typical electrocatalytic reactions, such as the hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), CO2 electroreduction (CO2RR) and NO3– electroreduction (NO3RR). Under the guidance of theoretical calculations, we synthesize a range of ultrasmall PtRuPdCoNi HEA nanoparticles with adjustable sizes (1.7, 2.3, 3.0, and 3.9 nm) using a one‐step spatially confined approach. Specifically, HEA nanoparticles with 1.7 nm size (HEA‐1.7) endows a 16 mV overpotential at current density of 10 mA cm−2, yielding a mass activity of 31.9 A mgNM‐1 of noble metal in HER, significantly outperforming commercial Pt/C catalyst. This strategy can also be easily applicable to other reduction reactions attributed to the richness of metal components and size adjustability, presenting a promising platform for various electrocatalytic applications as advanced catalysts.