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Along with the developing of flexible electronics, there is a strong interest in high performance flexible energy storage materials. As natural carbohydrate polymer, cellulose fibers have potential applications in the area due to their biodegradability and flexibility. However, their conductive and electrochemical properties are impossible to meet the demands of practical applications. In this study, cellulose fibers were combined with polyaniline to develop novel paper-based supercapacitor electrode material. Cellulose fibers were firstly coordinated to Cu(II) and subsequently involved in polymerization of polyaniline. Not only the mass loading of polyaniline was significantly increased, but also an impressive area specific capacitance (2767 mF/cm2 at 1 mA/cm2) was achieved. The developed strategy is efficient, environmentally friendly, and has implications for the development of cellulosic paper-based advanced functional materials. [Display omitted] [ABSTRACT FROM AUTHOR]

Sport doping is not a recent phenomenon. Athletes have used many forms of performance enhancements going back to antiquity. Within the sport philosophy literature, sport doping is entangled in a multitude of ethical discourses, some denouncing, and some supporting, doping in sport. Our aim is to use a systematic approach to classify ethical discourses put forward by scholars focused on doping. To take stock of these ethical discourses, and to advance the sport philosophy literature on doping, this paper provides an empirical account of the types of arguments used in the peer-reviewed sport philosophy literature. This empirical account is intended to provide a map of the ethical discourses in circulation, to highlight the most common arguments, and to show where other types of arguments are absent or less well developed. To map the ethical discourses, the authors use an ethical discourse typology from a university-based ethical reasoning program. [ABSTRACT FROM AUTHOR]

Diamond possesses an ultra-high thermal conductivity and a wide band-gap. Its electrical resistance could be adjusted for the semiconductor application by increasing the electron and vacancy content introduced by doping different elements. Therefore, diamond is thought to be the final wide band-gap semiconductor materials. This paper firstly introduces the synthesis of diamond by high-pressure and high-temperature (HPHT) method, and then systematically reviews the current status and developments of diamond doping by HPHT. The effects of single-element doping, such as N, B, P, and S, as well as multi-elements co-doping in the diamond crystal growth and its electrical properties are analyzed. In additional, this paper summaries the study diamond doping using first-principle calculation. HPHT annealing could effectively change the combinations of doped elements and the associated vacancies and their distribution. This paper reviews the adjustment of nitrogen-related color centers in diamond by HPHT annealing, elucidating the formation mechanisms of various nitrogen-related color centers. Finally, This paper prospects the potential optical and electrical properties of doped diamonds, highlighting the importance of theoretical calculations and experimental methods for multi-element co-doping investigation to enhance the performance of doped diamonds. [ABSTRACT FROM AUTHOR]

Context: Many clinicians, trainers, and athletes do not have a true understanding of the effects of commonly used performance-enhancing drugs (PEDs) on performance and health. Objective: To provide an evidence-based review of 7 commonly used pharmacological interventions for performance enhancement in athletes. Data Sources: PubMed and Scopus databases were searched on April 8, 2022. Study Selection: Systematic reviews (SRs) and meta-analyses (MAs) assessing the performance-enhancing effects of the following interventions were included: androgenic anabolic steroids (AAS), growth hormone (GH), selective androgen receptor modulators (SARMs), creatine, angiotensin-converting enzyme (ACE)-inhibitors, recombinant human erythropoietin (rHuEPO), and cannabis. Study Design: Umbrella review of SRs and MAs. Level of Evidence: Level 4. Data Extraction: Primary outcomes collected were (1) body mass, (2) muscle strength, (3) performance, and (4) recovery. Adverse effects were also noted. Results: A total of 27 papers evaluating 5 pharmacological interventions met inclusion criteria. No studies evaluating SARMs or ACE-inhibitors were included. AAS lead to a 5% to 52% increase in strength and a 0.62 standard mean difference in lean body mass with subsequent lipid derangements. GH alters body composition, without providing a strength or performance benefit, but potential risks include soft tissue edema, fatigue, arthralgias, and carpel tunnel syndrome. Creatine use during resistance training can safely increase total and lean body mass, strength, and performance in high-intensity, short-duration, repetitive tasks. Limited evidence supports rHuEPO benefit on performance despite increases in both VO2max and maximal power output, and severe cardiovascular risks are documented. Cannabis provides no performance benefit and may even impair athletic performance. Conclusion: In young healthy persons and athletes, creatine can safely provide a performance-enhancing benefit when taken in controlled doses. AAS, GH, and rHuEPO are associated with severe adverse events and do not support a performance benefit, despite showing the ability to change bodily composition, strength, and/or physiologic measures. Cannabis may have an ergolytic, instead of ergogenic, effect. [ABSTRACT FROM AUTHOR]

Because of the ever-growing world population and the burgeoning of economic advancements, solving both environmental and energy-driven challenges are of prime concern. In the view of the current scenario, photocatalyst as an environmentally friendly method has rapidly emerged due to its prominent function in the conversion of solar energy for overcoming two aforementioned serious challenges. Recently, numerous attempts have been carried out for enhancing the visible-light photoactivity by application of TiO2 as photocatalyst because of its extensive scope of employment in both environmental-related and energy regions. Nevertheless, the photocatalytic performance of TiO2 under visible-light illumination is seriously restricted by the absorption edge in the ultra-violet range and the rapid electron–hole recombination. Extensive research has been dedicated to bypassing the shortcomings of titanium dioxide and hence improving its photoactivity under visible light. To be more specific, some approaches for modification of TiO2 properties include tetragonal BaTiO3 nanoparticles, ultrasound-assisted preparation of rGO/TiO2 nanocomposite, BaTiO3/ZnO heterostructured photocatalyst, Sol pH-induced ZnO-TiO2 multi-phase composite, BaTiO3/g-C3N4 heterojunction, TiO2-zeolite nanocomposite, etc., were explored and developed. Moreover, in this review paper, the authors briefly evaluated various nano-TiO2 synthesis methods, such as sol-gel, hydrothermal, solvothermal, and mixed ones. Despite the excellent achievements and the improvements in this area, the probability of nano-TiO2 modification for highly efficacious photocatalyst systems has not been completely explored and its commercialisation still is problematic. As a result, still, intensive research efforts require to effectively overcome those challenges for reaching a bright future in the wastewater treatment process with minimum environmental adverse effects. [ABSTRACT FROM AUTHOR]

Nanoparticles, considered building blocks of nanotechnology, are a topic of widespread research due to their extraordinary properties that are useful in diverse sectors. Among all nanoparticle types, TiO2 (anatase) has drawn the most attention, primarily because of its superhydrophilic properties and effective antibacterial actions. Its applications include self-cleaning of solid surfaces, treatment of water and air, production of clean energy, treatment of microbial infections, pesticide management, etc. making TiO2 a focal point of research in materials science. However, the lack of photosensitivity to visible light (>390 nm) reduces the scope for utilising TiO2 in photocatalytic processes. Therefore, most studies on TiO2 nanoparticles have focused on broadening their spectral sensitivity through band gap manipulation for effective photocatalysis under visible light. Researchers have doped/co-doped metals and non-metals, such as N, C, F, S, B, Cu, Fe, V, Pt, etc. to nano-TiO2 to shorten its band gap with varying degrees of success. This review paper mainly focuses on the mechanism and effectivity of N and Fe co-doped TiO2 nanoparticles. The progress of scientific research on TiO2 photocatalysis has introduced an array of new applications using TiO2 nanoparticles, and these applications have also been discussed in this article. [ABSTRACT FROM AUTHOR]

In this paper, the effect of C, N and O atom doping of intrinsic MoSe2 on the adsorption capacity of Ni is investigated based on first-principle research methods. The aim is to analyze whether intrinsic MoSe2 can be doped and modified to improve its adsorption capacity of Ni so that it can be used as a new type of adsorbent material. By calculating and analyzing the energy band structure, density of states, differential charge and optical properties of each system, the conclusions are as follows: the O-doped MoSe2 system has the best adsorption capacity for Ni, and the adsorption capacities of the three systems are in the following order: O>N>C. The bandgap value of intrinsic MoSe2 adsorbed Ni-atom decreases, while the Fermi energy level of the C-doped MoSe2 adsorbed Ni-atom system is located in the valence band, which shows p-type doping. The differential charge of the system was analyzed and the charge transfer of the adsorbed system was increased by C, N and O atom doping, and the O-doped system had the strongest adsorption capacity for Ni. It was shown that the charge distribution between the system and the adsorbed Ni-atom changed considerably after atomic doping, and the bonds between the Ni-atom and the dopant atoms of the C-, N- and O-doped adsorption system were strongly ionic. Optical analysis reveals that C, N and O atom doping improves the charge binding ability of Ni-adsorbed MoSe2 material, which gives it a higher polarization rate and faster electric field response. The absorption of ultraviolet light is greatly enhanced, which can improve the efficiency of solar cells and convert solar energy into electricity more effectively. Overall, the Ni adsorption capacity of atomically doped MoSe2 is improved, indicating that doping can be an effective means to improve the adsorption of Ni-atom by intrinsic MoSe2. It is hoped that the research results in this paper can provide some theoretical guidance for the application of MoSe2 in optoelectronic devices. [ABSTRACT FROM AUTHOR]

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In this paper, the effect of doping and nanostructuring on the electrostatic potential across the electrochemical interface between a transition metal oxide and a water electrolyte is investigated by means of the Poisson–Boltzmann model. For spherical nanoparticles and nanorods, compact expressions for the limiting potentials at which the space charge layer includes the whole semiconductor are reported. We provide a quantitative analysis of the distribution of the potential drop between the solid and the liquid and show that the relative importance changes with doping. It is usually assumed that high doping improves charge dynamics in the semiconductor but reduces the width of the space charge layer. However, nanostructuring counterbalances the latter negative effect; we show quantitatively that in highly doped nanoparticles the space charge layer can occupy a similar volume fraction as in low-doped microparticles. Moreover, as shown by some recent experiments, under conditions of high doping the electric fields in the Helmholtz layer can be as high as 100 mV/Å, comparable to electric fields inducing freezing in water. This work provides a systematic quantitative framework for understanding the effects of doping and nanostructuring on electrochemical interfaces, and suggests that it is necessary to better characterize the interface at the atomistic level. [ABSTRACT FROM AUTHOR]

Copyright of Family Medicine Forum / Forum Medycyny Rodzinnej is the property of VM Medica-VM Group (Via Medica) and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Context: In this paper, we systematically studied the effects of non-metallic element (B, C, N, O, F) doping and biaxial stretching on the photoelectric properties of ZrS2/ZrSe2 heterostructures by using the first-principles calculation method based on density functional theory. The results show that the p-type doping is realized by B, C, and N atom doping, and the n-type doping is realized by O and F atom doping. The doping of B and C atoms produces impurity energy levels in the band gap, which affects the conductivity of the heterostructure. The band gap of N and O atom–doped heterostructures increases under tensile strain, but it is still a direct band gap. The analysis of the optical properties of the heterostructures shows that the doping of non-metallic atoms can adjust the optical absorption rate and reflectivity of the heterostructures. Under the action of tensile strain, the optical properties of the doped heterostructures have changed significantly in the low-energy region. This article provides a theoretical basis for the future application of ZrS2/ZrSe2 heterostructures. Method: This paper uses the first-principles calculation method based on density functional theory. The PBE exchange-correlation functional based on generalized gradient approximation (GGA) is selected for the specific calculation, and the crystal structure is geometrically optimized by the ultrasoft pseudopotential method. It is verified that when the cutoff energy of the ZrS2/ZrSe2 heterostructure is 500 eV, the K-point grid is selected to be 10 × 10 × 2 with the lowest energy, so the cutoff energy is selected to be 500 eV. The K-point grid is selected to be 10 × 10 × 2. The convergence limits for structural optimization are as follows: the maximum force between atoms is 0.01 eV/Å, the convergence threshold of the maximum energy change is set to 10−9 eV/atom, and the convergence threshold of the maximum displacement is 0.001 Å. In order to avoid the influence of atomic periodic motion between different atomic layers, a vacuum layer of 20 Å is added in the vertical direction. Considering the interaction of vdW between the interfaces, the DFT-D2 method is used to verify. The optical properties were calculated by the random phase approximation method, and the K-point grid was selected as 12 × 12 × 2. [ABSTRACT FROM AUTHOR]

The thermal stability of the γ-Fe2O3@SiO2 nanocomposites and super low friction of the γ-Fe2O3@SiO2 nanocomposite coatings in ambient air at high temperature are investigated in this paper. X-ray diffraction, scanning electron microcopy, transmission scanning electron microcopy, high-temperature tribometer, thermogravimetric analysis and differential scanning calorimetry were used to investigate the microstructure, surface morphology and high-temperature tribological properties of the γ-Fe2O3@SiO2 nanocomposite coatings, respectively. The results show that the γ-Fe2O3@SiO2 nanocomposite with the core–shell structure has excellent thermal stability because the SiO2 shell inhibits the phase transition of the γ-Fe2O3 phase to the α-Fe2O3 phase in the nanocomposites. The temperature of the phase transition in γ-Fe2O3 can be increased from 460 to 829 °C. The γ-Fe2O3@SiO2 nanocomposite coatings exhibit super low friction (0.05) at 500 °C. A high-temperature super low friction mechanism is attributed to γ-Fe2O3 and the tribochemical reactions during sliding. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

A novel class of nanomaterials known as carbon quantum dots (CQDs) has drawn significant attention because of numerous benefits, particularly its small size (between 1 and 10 nm) and great water solubility, fluorescence, ease of synthesis, and low toxicity among others. There are still many crucial questions that need to be answered, such as how to prepare high-quality CQDs with an appropriate yield using a simpler and easier approach. Most of the articles reviewed have discussed the production of CQDs intended for applications in imaging and sensing. Nevertheless, there is a scarcity of research focusing on producing undecorated and doped CQDs. In this review paper, the various methods for synthesizing CQDs by using various carbon sources have been summarized. Additionally, In this paper, we discuss the primary characterization techniques and the applications of CQDs in various fields. The fundamental objective of this paper is to analyze various synthesis methods used over different periods to address the challenges that one might encounter during the synthesis of CQDs. [ABSTRACT FROM AUTHOR]

Context: The effect of X (X = O, Se, N, P, F, Cl) doping on the adsorption of Zn atoms by WS2 was investigated based on first principles. The electronic structure and optical properties of the adsorbed system after atomic doping were calculated. It is found that the Zn atom adsorbed on the W top (Tw) site has the most stable structure. When an S atom is replaced with an X atom based on the adsorption system, where the adsorption energy decreases after doping of O, P, F, and Cl atoms compared to the undoped system, it means that each system is more stable after doping of these atoms; charge transfer shows that the adsorption system after P-atom doping the system around the Zn atom loses electrons while S-atom gains electrons, which indicates that P-atom doping is favorable for the adsorption of Zn by WS2, N, P-atom is introduced as p-type doping and F, Cl-atom is introduced undoped by n-type doping, and the band gap of the doped system is less than that of the undoped one. With the introduction of different dopant atoms, certain impurity energy levels are introduced into the adsorption system. The prohibited bandwidth around the Fermi energy level reduces the density of states, causing the doped system's density of states to shift to lower energies, among which the shifts of N, P, F, and Cl are more pronounced. The P-doped adsorption system shows a new peak near the energy of − 11 eV. In addition, the study of optical properties showed that the peak reflections of both doped and non-doped systems adsorbing Zn atoms appeared in the ultraviolet region; the absorbance coefficient of the doped system is moved in the lower energy direction and red-shifted after atom doping; in addition, the absorption coefficients and reflectance of the P, Se doped systems are enhanced in the wavelength range of 200–300 nm compared with that before doping, the dielectric function and CBM and VBM positions were also calculated further indicating the potential of Se-doped systems in improving photocatalytic efficiency. Methods: In this paper, the structure optimization of X (X = O, Se, N, P, F, Cl) doping on WS2 adsorbed Zn atom model is performed based on the CASTEP module in Materials-Studio software under the first principles using GGA and PBE generalized function. The corresponding binding energies, bond lengths, bond angles, charge densities, energy band structures, densities of states, and optical properties were also analyzed. The Monkhorst–Pack particular K-point sampling method is used in the calculations; the K-point grid is 6 × 6 × 1, and the cutoff energy for the plane wave expansion is 500 eV. After geometric optimization, the iterative accuracy converges to a value of less than 1 × 10−5 eV/atom for the total energy of each atom and less than 0.03 eV/Å for all atomic forces. The thickness of the vacuum layer was set to 20 Å to avoid the effect of interlayer interaction forces. In this paper, 27 atoms were used to form a 3 × 3 × 1 supercellular tungsten disulfide system consisting of 18 S atoms and 9 W atoms. [ABSTRACT FROM AUTHOR]

Electrolysis of water for production of hydrogen has become one of the most fascinating methods to relieve the energy crisis and environmental pollution. In this paper, a series of M-NiS/Mo 2 S 3 (M = Co, Fe, Ce and Bi) materials was in situ grown on Ni foam through a two-step hydrothermal process, and the synthesized Co–NiS/Mo 2 S 3 material present excellent hydrogen evolution reaction (HER) properties. Under an alkaline condition of 1 M KOH, Co–NiS/Mo 2 S 3 requires only overpotential of 142 mV to achieve a current density of 10 mA cm−2, and using Co–NiS/Mo 2 S 3 as both cathode and anode, only the potential of 1.574 V is required to drive a current density of 50 mA cm−2, with a relatively good durability over 15 h. Density functional theory (DFT) analysis show that the ΔG H* of Co–NiS is closer to 0 and its density of states near the Fermi energy level is higher, suggesting that Co–NiS improves the electrical conductivity of Co–NiS/Mo 2 S 3 and plays a significant catalytic action. This work proposes novel insights for the future exploration of novel sulfur-based composite electrocatalysts with excellent HER performance. In this paper, a series of M-NiS/Mo 2 S 3 (M = Co, Fe, Ce and Bi) materials was in situ grown on Ni foam by a two-step hydrothermal method, and the synthesized Co–NiS/Mo 2 S 3 material present excellent hydrogen evolution reaction (HER) properties. [Display omitted] • M-NiS/Mo 2 S 3 (M = Co, Fe, Ce and Bi) materials were successfully synthesized by hydrothermal processes. • Co–NiS/Mo 2 S 3 electrode shows excellent catalysis in the cathode reaction of water and water electrolysis. • Co–NiS/Mo 2 S 3 requires only overpotential of 142 mV to achieve a current density of 10 mA cm−2. [ABSTRACT FROM AUTHOR]

In this paper, using a scanning electron microscope (SEM) and atomic analysis, the location map of microcomposites formed on the surface of n-Si, p-Si, n-Si and p-Si samples was studied. Force microscope (AFM) research devices. The atomic fractions of inclusions of carbon, oxygen and lutetium formed on the surface of the samples were studied. Also, using the ASM device, the sizes, relief and topographic appearance of defects formed on the surface of the samples were determined. In silicon samples doped with Lu, a decrease in the size of surface defects and the formation of nano-sized structures were found, which makes it possible to obtain materials with a more perfect crystal structure. Using a ZEISS GeminiSEM 300 scanning electron microscope, the structural structure, chemical composition and images of their arrangement of n-Si, p-Si, n-Si and p-Si samples were obtained. In this case, the electron accelerating voltage was 20 kV, and the pressure in the sample chamber was (10-3 mmHg). Research results show that the structural structure of microand nanocomposites formed in silicon mainly depends on the diffusion time and cooling rate of the samples after diffusion annealing. [ABSTRACT FROM AUTHOR]

Copyright of Progress in Physics / Wulixue Jinzhan is the property of Progress in Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Fe/N-doped carbon (Fe-NC) is an excellent base-metal catalyst for use in an electrocatalytic oxygen reduction reaction (ORR) with high activity. In this paper, graphite phase carbon nitride (g-C3N4) was first obtained from the pyrolyzing of melamine, and then different proportions of FeCl3 were separately doped into g-C3N4 to further prepare the Fe-NC catalyst. The Fe-NC catalyst was applied in an ORR reaction, and the results show that the Fe-NC catalyst doped with 0.5 mmol FeCl3 possesses exceptional electrocatalytic performance, with an onset potential of 0.96 V and a half-wave potential of 0.81 V, which approaches that of a Pt/C catalyst. Meanwhile, the Fe-NC catalyst displays high stability and methanol resistance. The results supply a new way to prepare efficient ORR electrocatalysts. [ABSTRACT FROM AUTHOR]

Photocatalysis is considered as the promising energy conversion way to resolve the issues of energy crisis and environmental pollution. As the key point of the photocatalysis, the photocatalyst determines the final conversion efficiency from solar, therefore, the composition and photoelectronic nature of which deserve to be valued. Halogen often affects immensely the intrinsic electron configuration of the matrix because of electrophilic property, and thus its topic has attracted lots of attention for photocatalytic application. In this review, halogencontained organic porous semiconductors are discussed in detailed. Firstly, the role of halogens in photocatalysis based on organic porous semiconductors are categorized. Then, the way to introduce the halogens into organic porous semiconductors and their applications in photocatalysis are reviewed. At last, the outlooks are given at the end of this paper. This review would bring new insights into the non-metal doping engineering for improving the photocatalytic performance of organic semiconductors. [ABSTRACT FROM AUTHOR]

GeFe2O4 (GFO) is a germanium mineral whose spinel crystal structure determines its interesting functional properties. Recently, it was proposed for application as an anode for Sodium and Lithium-Ion Batteries (SIBs and LIBs) thanks to its combined conversion and alloying electrochemical mechanism. However, its entire potential is limited by the poor electronic conductivity and volumetric expansion during cycling. In the present paper, pure and Sn or Mg doped GFO samples obtained from mechano-chemical solid-state synthesis and properly carbon coated were structurally and electrochemically characterized and proposed, for the first time, as anodes for SIBs. The spinel cubic structure of pure GFO is maintained in doped samples. The expected redox processes, involving Fe and Ge ions, are evidenced in the electrochemical tests. The Sn doping demonstrated a beneficial effect on the long-term cycling (providing 150 mAh/g at 0.2 C after 120 cycles) and on the capacity values (346 mAh/g at 0.2 C with respect to 300 mAh/g of the pure one), while the Mg substitution was less effective. [ABSTRACT FROM AUTHOR]

To enable the application to next-generation devices of semiconductor nanowires (NWs), it is important to control their formation and tune their functionality by doping and the use of heterojunctions. In this paper, we introduce formation and the characterization methods of nanowires, focusing on our research results. We describe a top-down method of controlling the size and alignment of nanowires that shows advantages over bottom-up growth methods. The latter technique causes damage to the nanowire surfaces, requiring defect removal after the NW formation process. We show various methods of evaluating the bonding state and electrical activity of impurities in NWs. If an impurity is doped in a NW, mobility decreases due to the scattering that it causes. As a strategy for solving this problem, we describe research into core–shell nanowires, in which Si and Ge heterojunctions are formed in the diameter direction inside the NW. This structure can separate the impurity-doped region from the carrier transport region, promising as a channel for the new ultimate high-mobility transistor. [ABSTRACT FROM AUTHOR]

Context: To lessen the impact of the dangerous metal Cr, this paper applies the first principles to investigate the adsorption behavior and photoelectric properties of GaS on Cr. The effects of doped GaS on Cr adsorption behavior are investigated with four GaS systems, which are pure, boron (B)-doped, nitrogen (N)-doped, and oxygen (O)-doped, in order to maximize the characteristics of GaS for use in novel sectors, to obtain understanding of the impact of doping on the electronic structure and optical properties of GaS adsorption of Cr, as well as to promote the development of the material. Four GaS adsorbed Cr systems, pure, B-doped, N-doped, and O-doped, are optimized, and the optimized results show that the stable adsorption position of Cr on both pure and doped GaS is the top position of Ga atoms, whereas doped elements B, N, and O can promote the adsorption of Cr on GaS, and the order of the strength of this promotion is B > N > O. Method: In this paper, molecular simulation calculations and analyses using the CASTEP module in the software Materials Studio are performed to simulate the structure optimization of GaS-adsorbed Cr materials doped with B, N, and O atoms by using the generalized gradient approximation (GGA) plane-wave pseudopotential approach [1] and the Perdew-Burke-Ernzerhof (PBE) generalized function [2]. From the convergence test, it is reasonable to set the K-point network to 4 × 4 × 1 and the truncation energy to 500 eV [3]. In this paper, a 3 × 3 × 1 supercell structure with 18 S atoms and 18 Ga atoms is selected. The convergence value of the iterative accuracy is 1.0e − 5 eV/atom, and all the atomic forces are less than 0.02 eV/Å. A vacuum layer of 16 Å is also set in the C direction to avoid interlayer interactions of GaS. First, we optimize the geometry of the model and then analyze the nature of the adsorption energy and electronic structure corresponding to the model. [ABSTRACT FROM AUTHOR]

The 2H-MoS2 incorporated with N-doped carbon (2H-MoS2/NC) with high discharge capacity has attracted more research focus as an anode material for K-ion batteries (PIBs). However, large longitudinal lattice deformation at 2H-MoS2/NC heterointerfaces caused by interfacial intercalation of K ions negatively impacts the structural stability, which limits its cycling performance. In this paper, interfacial engineering has been applied to optimize the structural stability of 2H-MoS2/NC. By using first-principle simulation, the evolutions of longitudinal lattice deformation, K adsorption/diffusion performance/behaviour, interfacial strength, and electronic property with the interfacial interlayer spacing have been systematically explored. The results show that with the increase of interlayer spacing from 5.0 to 7.0 Å, the lattice deformation, interfacial strength, and K adsorption kinetics first decrease sharply with interlayer spacing in the range of 5.0–6.5 Å, and then they drop minorly at 6.5–7.0 Å. The K interfacial diffusion capability can be improved due to the decreased charge accumulation at interface that leads to weakened K–S bonding with a rising interlayer spacing. Based on variation of structural stability and K storage performance, an optimal interlayer spacing of 6.75 Å is confirmed. These findings can provide a solid theoretical basis and guidance for the experimental preparation of high-performance 2H-MoS2/NC electrode materials and further cultivate new concepts for the optimal design of two-dimensional composite electrode materials. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Synthetic Crystals is the property of Journal of Synthetic Crystals Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

GeFe2O4 (GFO), with its intriguing intercalation mechanism based on alloying–conversion reactions, was recently proposed as an anode material for sodium ion batteries (SIBs). However, drawbacks related to excessive volume expansion during intercalation/deintercalation and poor electronic conductivity enormously hinder its practical application in batteries. In this regard, some experimental strategies such as cation substitutions and proper architectures/carbon coatings can be adopted. In this paper, pure and Mn-doped GFO samples were prepared by hydrothermal synthesis. The doped samples maintained the spinel cubic structure and the morphology of pure GFO. The electrochemical tests of the samples, performed after proper carbon coating, showed the expected redox processes involving both Ge and Fe ions. The Mn doping had a positive effect on the capacity values at a low current density (about 350 mAh/g at C/5 for the Mn 5% doping in comparison to 300 mAh/g for the pure sample). Concerning the cycling stability, the doped samples were able to provide 129 mAh/g (Mn 10%) and 150 mAh/g (Mn 5%) at C/10 after 60 cycles. [ABSTRACT FROM AUTHOR]

Understanding the adsorption interactions between carbon materials and sulfur compounds has far‐reaching impacts, in addition to their well‐known important role in energy storage and conversion, such as lithium‐ion batteries. In this paper, properties of intrinsic B or Si single‐atom doped, and B–Si codoped graphene (GR) and graphdiyne (GDY) were investigated by using density functional theory‐based calculations, in which the optimal doping configurations were explored for potential applications in adsorbing sulfur compounds. Results showed that both B or Si single‐atom doping and B–Si codoping could substantially enhance the electron transport properties of GR and GDY, improving their surface activity. Notably, B and Si atoms displayed synergistic effects for the codoped configurations, where B–Si codoped GR/GDY exhibited much better performance in the adsorption of sulfur‐containing chemicals than single‐atom doped systems. In addition, results demonstrated that, after B–Si codoping, the adsorption energy and charge transfer amounts of GDY with sulfur compounds were much larger than those of GR, indicating that B–Si codoped GDY might be a favorable material for more effectively interacting with sulfur reagents. [ABSTRACT FROM AUTHOR]

In this study, we have investigated numerous influential factors such as length, diameter, impurity introduction, and vacancy defects on the thermal conductivity of carbon nanotubes (CNTs). These investigations were conducted through molecular dynamics simulations using the large-scale atomic/molecular massively parallel simulator (LAMMPS). It is observed that longer CNTs tend to exhibit heightened thermal conductivity, a consequence of the increased support for phonon vibration modes that facilitate efficient thermal transport. Furthermore, CNTs with larger diameters display superior thermal characteristics owing to reduced phonon scattering effects. The introduction of boron doping reduces CNTs thermal conductivity by approximately 3% with the inclusion of 6% boron atoms, whereas nitrogen doping increases it by a similar margin. These doping effects hold great potential for optimizing the performance of MEMS and NEMS devices. This duality in doping offers a versatile means to fine-tune the thermal conductivity of CNTs, enabling effective heat management in micro/nanodevices. By strategically modulating thermal conductivity, we can optimize the heat transfer properties of CNT-based materials and devices. This optimization is of utmost importance in ensuring efficient heat dissipation and averting thermal-induced issues, such as overheating, performance degradation, or failure. Additionally, this paper explores how vacancy defects impact the thermal conductivity of CNTs. By varying the vacancy concentration from 1 to 6%, a decrease in thermal conductivity of approximately 2% to 4% was observed in both SWCNTs and DWCNTs. These results emphasize the pivotal role of defects in perturbing the efficient phonon transport mechanisms in CNTs and suggest the potential for customizing CNTs with specific defect concentrations to enhance their suitability for thermoelectric devices and thermal insulation materials. [ABSTRACT FROM AUTHOR]

Negatively charged nitrogen-vacancy (NV−) centres formed in diamond crystals are point defects that have potential applications in various quantum devices such as highly sensitive magnetic sensors. To improve the sensitivity of magnetic sensors using NV− centres, it is essential to precisely control the nitrogen concentration in the crystals. In this paper, we demonstrated that nitrogen concentration in diamond can be controlled with high precision for the following two representative growth methods. One is the high-pressure/high-temperature (HPHT) synthesis method and the other is the chemical vapour deposition (CVD) method. The nitrogen concentration of HPHT-grown diamond decreased semi-logarithmically with increasing contents of titanium or aluminium as nitrogen getter materials. The nitrogen concentration of CVD-grown diamond increased linearly with increasing the flow rate ratio of nitrogen to carbon. NV− centres were formed by controlling the total fluence of electron beams so that approximately 20% of the nitrogen became NV− centres. The coherence time of electron spin of NV− centres obtained by the Hahn-echo pulse sequence T2 of these diamond crystals was inversely proportional to the nitrogen concentration. A comparison of T2 of the NV− centres for HPHT-synthesized and CVD-grown diamonds showed no significant difference between them. This article is part of the Theo Murphy meeting issue 'Diamond for quantum applications'. [ABSTRACT FROM AUTHOR]

The evolution trend of wireless communication systems tends to ultra-high data rate, ultra-low latency, and high bandwidth systems. It is foreseen that 6G wireless communication systems will be developed in the range of 100–300 GHz (upper mmWave band) and 300–3000 GHz (terahertz band). In such frequencies, the performance of junctionless field effective transistors is limited due to the reduction of carrier mobility in the device channel. In this paper, for the first time, a shell doped device is proposed to improve RF merit parameters and high-frequency noise performance of GaN junctionless double surrounding nanotube FET device with dual material outer gate (SD-GaN-JNFET). Simulation results show that the doping engineering in the proposed device reduces scattering caused by phonon and doping and increases electron mobility significantly. Parameters gmmax and ƒT of the SD-GaN-JNFET device in channel length of 15 nm are 666 μS and 8.47 THz, respectively, and NFmin<0.025 dB is satisfied in the frequency range of 0-500 GHz. The effect of shell doped area on the linearity performance is evaluated. Moreover, the device shows excellent reliability in terms of trap charges. A non-quasi-static small signal model is developed for the device and incorporated into a low noise amplifier (LNA) design. The LNA with S21 = 22.10 dB and NF = 0.032 dB in central band frequency (140 GHz) was attained. This article opens up an opportunity to achieve high-performance LNA for D-Band 6G applications with the reliable SD-GaN-JNFET device. [ABSTRACT FROM AUTHOR]

In this paper, we report the modelling of quantum capacitance in both single-layer and bilayer graphene devices to investigate the temperature dependence. The model includes the existence of electron and hole puddles due to local fluctuations of the potential, which is taken into account with the possibility of finite lifetimes of electronic states to calculate the quantum capacitance using the Gaussian distribution. The results indicate that the simulations are in agreement with the experimental measurements, which proves the accuracy of the proposed model. On the other hand, temperature dependence around the charge neutrality point has been reported for both single and bilayer graphene. [ABSTRACT FROM AUTHOR]

In this paper, tetrahedral amorphous carbon (ta-C) coatings containing Al were deposited by a hybrid technique of sputtering and arc evaporation. The influence of Al incorporation in the structure and properties of the ta-C coatings were studied as a function of the Al concentration. It is found that Al tends to form a Al-O-C bond when the Al concentration is small. An Al-C bond was detected when the Al concentration is high. Al can facilitate the graphitization of the ta-C coatings and the graphite cluster size as well as the sp2/sp3 ratio of the coatings increase as the Al concentration increases. The decline of the sp3 fraction causes the drop in the hardness of the coatings. The incorporation of Al can effectively decrease the residual stress of the ta-C coatings. During friction tests, Al can facilitate the formation of the sp2-rich graphitic tribo-layer and decrease the friction coefficient. Nevertheless, the decline of the hardness due to the Al incorporation will result in the increase in the wear rate of the coating. It is believed that the ta-C coating with a proper concentration of Al appears to achieve a good comprehensive performance with high hardness, low residual stress, and a low friction coefficient and wear rate. [ABSTRACT FROM AUTHOR]

The urgent development of economically practical and sustainable electrocatalysts to accelerate the hydrogen evolution reaction (HER) is critical for solving the pressing issues related to carbon dioxide emissions. Because of their platinum-like catalytic efficiency, excellent stability, and multidimensional structure of their crystal phases, molybdenum phosphides have emerged as extremely promising HER electrocatalysts. In this account, we begin with a meticulous explication of the hydrogen-generating process by water electrolysis, followed by an examination of the criteria used to assess HER catalytic activity. Also, the role of the phosphorus component and synthetic routes of molybdenum phosphides is presented in HER applications. Moreover, in recent years, various strategies designed to enhance the HER performance of molybdenum phosphides have been introduced, encompassing state-of-the-art techniques such as the fabrication of heterostructures, hetero-atom doping, hybrid structures involving carbon materials, and defect engineering. Furthermore, the theoretical studies based on density functional theory (DFT) are mentioned for HER. The paper concludes by emphasizing the current challenges and auspicious prospects in advancing electrocatalysts for hydrogen production, with a dedicated focus on catalysts based on molybdenum phosphides. • Outstanding features of molybdenum phosphides were presented. • Various methods were introduced in the fabrication of molybdenum phosphides. • Enhancement strategies in HER efficiency of molybdenum phosphides were discussed. • Current challenges and possible solutions on molybdenum phosphides-based HER electrocatalyst were provided. • DFT works of molybdenum phosphides on HER were presented. [ABSTRACT FROM AUTHOR]

Photocatalytic technology is driven by solar energy and has a very broad application prospect in the fields of environmental governance and hydrogen energy preparation. g-C3N4 is a promising green photocatalyst, but its limited visible light response range and wide energy gap limit the further improvement of its photocatalytic performance. Non-metallic element doping is an effective method to improve the photocatalytic activity of g-C3N4 . In this paper, the influence mechanism of B element doping on the photocatalytic activity of g-C3N4 was studied by first-principles calculation, and the electronic structure and optical properties before and after doping were investigated. The results show that the H site on the g-C3N4 (001) surface is the most stable site for B atom doping, and the doping energy is - 7.81 eV. The addition of B element reduced the energy gap of g-C3N4 (001) surface from 1.468 eV to 0.732 eV, and the work function decreased from 4.055 eV to 3.108 eV and improved the reactivity of surface C atoms, so that the photocatalytic activity of g-C3N4 (001) surface was effectively improved. The study of optical properties shows that the addition of B element makes the g-C3N4 (001) surface have an obvious “red shift” phenomenon, which improves the light response ability of the surface and obtains higher photocatalytic ability. [ABSTRACT FROM AUTHOR]

Dried blood spot (DBS) analysis has been an inherent part of sports drug testing through the technological advancements of the past decade. Trimetazidine, a non‐threshold banned substance, is excreted into urine after a dose of the permitted drug lomerizine. Therefore, a lomerizine‐specific metabolite (M6) is analyzed to confirm the origin of trimetazidine in traditional urine analysis. Application studies were conducted to develop an analytical method for trimetazidine applicable to DBS. These studies comprise (1) the effect of different sampling sites on the detection of trimetazidine, (2) the determination of the appropriate trimetazidine level required for DBS analysis, and (3) differentiating between trimetazidine and lomerizine use. A high‐resolution mass spectrometric method for detecting trimetazidine in DBS was validated. After oral administration of trimetazidine (n = 7), venous and capillary blood (fingertip and upper arm) were spotted on cellulose paper. Trimetazidine could be identified in DBS in all subjects up to 60 h after administration. The limit of detection was 0.05 ng/ml, and the limit of identification was 0.06 ng/ml, suggesting the minimum required performance level of 0.2 ng/ml. In the fingertip capillary blood, biases of 9.7% (vs. upper arm) and 13.0% (vs. vein) were observed in the trimetazidine intensity; however, there were no concerns in the qualitative analysis. After administering lomerizine (n = 10), the intact lomerizine has a strong peak intensity in blood compared to trimetazidine. Contrary to urine analysis, the M6 was less detectable in blood. Laboratories should confirm intact lomerizine whenever trimetazidine is identified in DBS. [ABSTRACT FROM AUTHOR]

As a typical penta two-dimensional material and proposed to be potentially synthesized, in this paper we built a two-probe photodetector based on the penta-BP5 monolayer, and further studied linear and elliptical photogalvanic effects in this device. It was found that produced photocurrents in the BP5 photodetectors mainly show sine relation on double times of the polarized or elliptical angle for the incident light, and the relation can be modulated by the photon energy and polarized angle. Interestingly, due to high asymmetry of the BP5 monolayer, the pristine BP5 photodetector generates very high photocurrents, which are even larger than those including vacancy- and substitution-doping, and this result further proved that asymmetry plays a decisive role in the generation of robust photogalvanic effects, instead of introducing impurities to enhance this effect. Furthermore, the linear photogalvanic effect is stronger than the elliptical photogalvanic effect, and the BP5 photodetectors for the pristine, vacancy- and substitution-doping cases have relatively high extinction ratios showing these BP5 photodetectors are all polarization-sensitive. In conclude, these results manifest great potential applications of the penta-BP5 photodetectors on high performance optoelectronics and nanoelectronic devices. [ABSTRACT FROM AUTHOR]

Biomass‐derived carbon material has drawn significant attention recently due to its wide availability, environmentally free, and effective performance of the resulting porous carbons for supercapacitor (SC) applications. Carbon electrode material derived from biomass is used for energy storage (ES) because it has distinct qualities in porosity, a large specific surface area, and excellent conductivity. Furthermore, these materials' homogeneous, flawless biological structures can be used as models to create electrode materials with accurate geometries. The ES devices, known as SCs, also known as ultra‐capacitors, serve as a link between a capacitor and a battery. Due to their charge storage, SCs can produce a much higher density than batteries. Several factors, including the electrode's potential window, the electrode materials characteristics, and the electrolyte choice, have a major effect on SC performance. Therefore, all efforts have been made to develop SC electrode materials. This paper explains the different types of SCs and how they work. The various available biomass resources, as well as the methods for producing them, are outlined. In addition, the different types of electrode materials, activation methods, heteroatom functionalization, and electrolyte types are all thoroughly examined. The application and research advancement of biomass‐derived carbon used in SCs over the past 3 years are highlighted. Furthermore, this research outlines the benefits of SCs for the environment and the economy, as well as present challenges and future recommendations for advancing biomass‐derived carbon applications. This article aims to give an in‐depth knowledge of carbon‐based biomass materials that are used in SCs. [ABSTRACT FROM AUTHOR]

Objects can radiate emission of heat to outer empty space (〜3 K) through an atmospheric window (8-1 3/im), resulting in a possibility for radiative cooling. In this paper, ZnO doped MgHPO • 0.78H2 0 powder was synthesized by two-step hydrothermal synthesis method with anhydrous magnesium chloride as magnesium source, sodium pyrophosphate as phosphorus source and zinc oxide as zinc source. Then, ZnO doped MgHPO • 0.78H,0 radiative cooling coating was prepared with polyvinyl alcohoKPV A) as film forming agent. The daytime radiative cooling performance of the coating was studied. The results indicate that Mg: P: ZnO powder with molar ratio of 1 5 1: 0.5 powder has a high reflectance of 93% in the solar spectral region of 0.3-2.5/im and a high emissivity of 0.91 in the atmospheric window of 8-13/. tm. Compared with the undoped ZnO powder, the solar spectral (0.3-2.5/im) and near-infrared reflectivity (0.76-2.5/im) are increased by 3% and 7% respectively. In the high humidity area, 0.5-ZnO coating could achieves a daytime radiative cooling of 3 °C below the ambient air temperature, providing valuable references for its application of radiative cooling coating in the high humidity area. [ABSTRACT FROM AUTHOR]

Perovskite oxides have become one of the most popular materials for electrolytic water anode catalysts because of their relatively high OER catalytic activity. In this paper, LaCuO3 perovskite oxide was synthesized by sol-gel method, and the catalytic activity of the electrocatalyst was improved by doping of Co and Ni elements. Through X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) characterization, as well as electrochemical tests and analyses, such as steady state polarisation (LSV), cyclic voltammetry (CV) and electrochemical impedance spectroscopy (ETS), it was found that the overpotential of LaCu0.8Ni0.2O3 was as low as 285 mV at 1 0 niA/cm², and it possessed a better catalytic activity of OER. This is because the ionic radius of Ni element is greater than that of Cu element, which increases the reactive active site of the catalyst, thereby improving its catalytic activity. [ABSTRACT FROM AUTHOR]