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[Display omitted] Lithium metal is deemed a promising anode material for the next-generation batteries with high specific energy. Unfortunately, the growth of Li dendrites and infinite volume change during cycling, caused by the "hostless" feature of metallic Li, have posed a great challenge to the commercialization of Li metal anode. The introduction of appropriate host materials for Li metal is highly desirable. In this work, a N, P dual-doped 3D carbon derived from low-cost quantitative filter paper (NPCQP) is designed and fabricated for direct using as a host for Li metal anode. The resulting NPCQP host achieves a high deposition/stripping Coulombic efficiency of above 97.5 % with a low nucleation overpotential. Moreover, the NPCQP@Li symmetric cells enable an excellent long-term cycling performance (1000 h) with an ultralow voltage hysteresis (12 mV) and stable interface behavior. When paired with the commercial LiFePO 4 cathode, the full cell with NPCQP@Li anode displays impressive long-term cyclic stability and rate capability, outperforming the counter cell with bare Li anode. This contribution sheds light on the rational design of viable host for practical lithium metal anodes. [ABSTRACT FROM AUTHOR]

We propose two techniques to improve the power generating performance of the “thermoelectric power generating paper” based on carbon nanotube (CNT) that we reported in our previous study. First, we remove the excess amount of dispersant (sodium dodecyl sulfate; SDS) in the sample by immersing the sample in nitric acid under a suitable condition (e.g., only SDS is expected to be decomposed and removed, but CNT and pulp are retained), thus improving the conductivity of the paper. Second, we dope the contained CNT in the composite paper by adsorbing KOH and 18-Crown-6 molecule physically so that it exhibits an n-type characteristic. In thermoelectric power generation, a large electromotive force can generally be obtained by combining p-type and n-type semiconductors. The semiconducting CNT is known to exhibit a p-type property normally because of O2 adsorption in the air, so we tried to make an n-type semiconducting paper. As a result, we succeeded in obtaining the n-type semiconducting paper, and the paper maintained the property for at least 45 days. Finally, we multi-staged the modified paper for a demonstration of power generation and measured the performance. The results showed that the multi-staged thermoelectric power generating paper had up to 10.0 mV of electromotive force and 0.31 mA of short-circuit current. This unique thermoelectric power generating paper has great potential for use in daily life by combining it with existing products made from paper.

Abstract Exploring new materials and methods to achieve high utilization of sulfur with lean electrolyte is still a common concern in lithium‐sulfur batteries. Here, high‐density oxygen doping chemistry is introduced for making highly conducting, chemically stable sulfides with a much higher affinity to lithium polysulfides. It is found that doping large amounts of oxygen into NiCo2S4 is feasible and can make it outperform the pristine oxides and natively oxidized sulfides. Taking the advantages of high conductivity, chemical stability, the introduced large Li–O interactions, and activated Co (Ni) facets for catalyzing Sn2–, the NiCo2(O–S)4 is able to accelerate the Li2S‐S8 redox kinetics. Specifically, lithium‐sulfur batteries using free‐standing NiCo2(O–S)4 paper and interlayer exhibit the highest capacity of 8.68 mAh cm–2 at 1.0 mA cm–2 even with a sulfur loading of 8.75 mg cm–2 and lean electrolyte of 3.8 µL g–1. The high‐density oxygen doping chemistry can be also applied to other metal compounds, suggesting a potential way for developing more powerful catalysts towards high performance of Li–S batteries.

Exploring new materials and methods to achieve high utilization of sulfur with lean electrolyte is still a common concern in lithium‐sulfur batteries. Here, high‐density oxygen doping chemistry is introduced for making highly conducting, chemically stable sulfides with a much higher affinity to lithium polysulfides. It is found that doping large amounts of oxygen into NiCo2S4 is feasible and can make it outperform the pristine oxides and natively oxidized sulfides. Taking the advantages of high conductivity, chemical stability, the introduced large Li–O interactions, and activated Co (Ni) facets for catalyzing Sn2–, the NiCo2(O–S)4 is able to accelerate the Li2S‐S8 redox kinetics. Specifically, lithium‐sulfur batteries using free‐standing NiCo2(O–S)4 paper and interlayer exhibit the highest capacity of 8.68 mAh cm–2 at 1.0 mA cm–2 even with a sulfur loading of 8.75 mg cm–2 and lean electrolyte of 3.8 µL g–1. The high‐density oxygen doping chemistry can be also applied to other metal compounds, suggesting a potential way for developing more powerful catalysts towards high performance of Li–S batteries. [ABSTRACT FROM AUTHOR]

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]

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]

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]

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]

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]

The paper presents the use of surfactant-induced MWCNTs/PDMS-based nanocomposites for tactile sensing applications. The significance of nanocomposites-based sensors has constantly been growing due to their enhanced electromechanical characteristics. As a result of the simplified customization for their target applications, research is ongoing to determine the quality and quantity of the precursor materials that are involved in the fabrication of nanocomposites. Although a significant amount of work has been done to develop a wide range of nanocomposite-based prototypes, they still require optimization when mixed with polydimethylsiloxane (PDMS) matrices. Multi-Walled Carbon Nanotubes (MWCNTs) are one of the pioneering materials used in multifunctional sensing applications due to their high yield, excellent electrical conductivity and mechanical properties, and high structural integrity. Among the other carbon allotropes used to form nanocomposites, MWCNTs have been widely studied due to their enhanced bonding with the polymer matrix, highly densified sampling, and even surfacing throughout the composites. This paper highlights the development, characterization and implementation of surfactant-added MWCNTs/PDMS-based nanocomposites. The prototypes consisted of an optimized amount of sodium dodecyl sulfonate (SDS) and MWCNTs mixed as nanofillers in the PDMS matrix. The results have been promising in terms of their mechanical behaviour as they responded well to a maximum strain of 40%. Stable and repeatable output was obtained with a response time of 1 millisecond. The Young's Modulus of the sensors was 2.06 MPa. The utilization of the prototypes for low-pressure tactile sensing applications is also shown here. [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]

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]

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]

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]

This paper presents a brief review of the state-of-the-art in the field of the preparation and characterization of the most widespread types of ferrites: ferrites with the spinel structure, hexaferrites, ferrites with the garnet structure, and orthoferrites. The present review is concerned primarily with advances in the synthesis and characterization of ferrites with various structures in the past two years (2020 and 2021). We compare available data on the feasibility of replacing trivalent Fe atoms by other atoms and discuss potential applications of ferrite solid solutions. The present results make it possible to identify promising directions of the development of this area of research and the associated current problems. [ABSTRACT FROM AUTHOR]

This paper considers the effect of adding niobium oxide (Nb2O5) to ferroelectric ceramics based on calcium titanate (CaTiO3), and establishes a connection between the observed alterations in strength and dielectric properties and the variation in the Nb2O5 dopant concentration in the ceramics' composition. The method of mechanochemical solid-phase synthesis was used as the main method for obtaining the ceramics, followed by thermal sintering under specified conditions in order to form a stable phase composition of the ceramics, and to initialize phase transformations in the composition. Based on the assessment of the phase composition of the resulting ceramics, it was determined that a growth in the Nb2O5 dopant concentration beyond 0.10 mol results in the formation of an orthorhombic-phase CaNb2O4 of the Pbcm(57) spatial system, the weight contribution of which grows. A growth in the Nb2O5 additive concentration results in the formation of two-phase ceramics, the formation of which allows for an enhancement in the mechanical strength of ceramics and resistance to external influences. During the study of the dependence of the strength properties on the dopant concentration alteration, a three-stage change in hardness and crack resistance was established, regarding both structural ordering and phase transformations. The measurement of dielectric characteristics showed the direct dependence of dielectric losses and the dielectric constant on the phase composition of ceramics. [ABSTRACT FROM AUTHOR]

Iron impurities are believed to act as deep acceptors that can compensate for the n-type conductivity in as-grown Ga2O3, but several scientific issues, such as the site occupation of the Fe heteroatom and the complexes of Fe-doped β-Ga2O3 with native defects, are still lacking. In this paper, based on first-principle density functional theory calculations with the generalized gradient approximation approach, the controversy regarding the preferential Fe incorporation on the Ga site in the β-Ga2O3 crystal has been addressed, and our result demonstrates that Fe dopant is energetically favored on the octahedrally coordinated Ga site. The structural stabilities are confirmed by the formation energy calculations, the phonon dispersion relationships, and the strain-dependent analyses. The thermodynamic transition level Fe3+/Fe2+ is located at 0.52 eV below the conduction band minimum, which is consistent with Ingebrigtsen's theoretical conclusion, but slightly smaller than some experimental values between 0.78 eV and 1.2 eV. In order to provide direct guidance for material synthesis and property design in Fe-doped β-Ga2O3, the defect formation energies, charge transitional levels, and optical properties of the defective complexes with different kinds of native defects are investigated. Our results show that VGa and Oi can be easily formed for the Fe-doped β-Ga2O3 crystals under O-rich conditions, where the +3 charge state FeGaGai and −2 charge state FeGaOi are energetically favorable when the Fermi level approaches the valence and conduction band edges, respectively. Optical absorption shows that the complexes of FeGaGai and FeGaVGa can significantly enhance the optical absorption in the visible-infrared region, while the energy-loss function in the β-Ga2O3 material is almost negligible after the extra introduction of various intrinsic defects. [ABSTRACT FROM AUTHOR]

In the realm of gas sensors, research has been rather comprehensive on the gas-sensitive features of ordinary binary metal oxide materials. At present, ternary metal oxide materials are gradually becoming a hot spot in the research of gas sensors. Perovskite materials with a stoichiometric ratio of ABY3 are mainly ternary metal oxide or halide materials. They have a diverse composition of elements, easily tunable structure and chemistry, the ability to host a high number of cations and oxygen vacancies, and thus excellent carrier transport and redox properties, which offer great potential for gas sensors. This paper outlines the current advances concerning the application of ABY3 perovskites as gas sensors, specifying experimental tactics and approaches for improving gas sensing. It is expected that the described perovskite materials will result in measuring gases at low temperatures with improved selectivity, minimum detection limits and other sensing properties of the sensors. [ABSTRACT FROM AUTHOR]

The characterization of silicon carbide (SiC) by specific electrical atomic force microscopy (AFM) modes is highly appreciated for revealing its structure and properties at a nanoscale. However, during the conductive AFM (C-AFM) measurements, the strong electric field that builds up around and below the AFM conductive tip in ambient atmosphere may lead to a direct anodic oxidation of the SiC surface due to the formation of a water nanomeniscus. In this paper, the underlying effects of the anodization are experimentally investigated for SiC multilayers with different doping levels by studying gradual SiC epitaxial-doped layers with nitrogen (N) from 5 × 1017 to 1019 at/cm3. The presence of the water nanomeniscus is probed by the AFM and analyzed with the force–distance curve when a negative bias is applied to the AFM tip. From the water meniscus breakup distance measured without and with polarization, the water meniscus volume is increased by a factor of three under polarization. AFM experimental results are supported by electrostatic modeling to study oxide growth. By taking into account the presence of the water nanomeniscus, the surface oxide layer and the SiC doping level, a 2D-axisymmetric finite element model is developed to calculate the electric field distribution nearby the tip contact and the current distributions at the nanocontact. The results demonstrate that the anodization occurred for the conductive regime in which the current depends strongly to the doping; its threshold value is 7 × 1018 at/cm3 for anodization. Finally, the characterization of a classical planar SiC-MOSFET by C-AFM is examined. Results reveal the local oxidation mechanism of the SiC material at the surface of the MOSFET structure. AFM topographies after successive C-AFM measurements show that the local oxide created by anodization is located on both sides of the MOS channel; these areas are the locations of the highly n-type-doped zones. A selective wet chemical etching confirms that the oxide induced by local anodic oxidation is a SiOCH layer. [ABSTRACT FROM AUTHOR]

In today's era, there are numerous problems with energy depletion, therefore how to efficiently convert and store energy is a big challenge. Carbon is widely used in electrode materials because its good tailorability, inexpensiveness and versatility. Melamine formaldehyde resin (MF) containing large amounts of nitrogen (N) and amino groups, which can be used as carbon source and nitrogen source to the electrode material, and obtain superior electrochemical performance. However, the carbon residue rate of MF carbonization is low and the pore structure is underdeveloped. So, in-depth study is needed to improve this phenomenon. Starting from the preparation of MF, this paper introduces the carbonization methods, pore-forming methods, doping methods and composites with metal or other carbon materials to prepare electrode materials with better performance and longer life. [ABSTRACT FROM AUTHOR]

When Team Sky emerged on the world cycling scene, it proclaimed itself a crusader for clean competition. Team manager David Brailsford was the embodiment of this new ethos, which rested on two concepts: the CORE Principle and the Marginal Gains Theory. However, in 2016 allegations of rule bending in Team Sky emerged in the press and Brailsford was called to testify before a Parliamentary Committee on doping in sport. It was widely agreed that his testimony undermined the ‘clean cycling’ image constructed during his management. This paper offers a comparative, qualitative discourse analysis of an interview with Brailsford from the heyday of his ‘clean discourse’ and his testimony before the Committee. From the perspective of Jørgensen and Isaksson’s Ethos model, a CADS approach is followed involving Hallidayan transitivity analysis to understand, first, how Brailsford’s clean discourse ethos was constructed, second, why it failed him during his witness session, and how he tried to mitigate this by foregrounding alternative ethos qualities in his statements to the Committee. [ABSTRACT FROM AUTHOR]

As a key role in hindering the large-scale application of fuel cells, oxygen reduction reaction has always been a hot issue and nodus. Aiming to explore state-of-art electrocatalysts, this paper reviews the latest development of nonmetallic catalysts in oxygen reduction reactions, including single atoms doped with carbon materials such as N, B, P or S and multi-doped carbon materials. Afterward, the remaining challenges and research directions of carbon-based nonmetallic catalysts are prospected. [ABSTRACT FROM AUTHOR]

Context: The electronic properties and optical properties of Cr-doped monolayer WS2 under uniaxial compressive deformation have been investigated based on density functional theory. In terms of electronic structure properties, both intrinsic and doped system bandgaps decrease with the increase of compression deformation, and the values of the bandgap under the same compression deformation after Cr doping are reduced compared with the corresponding intrinsic states. When the compressive deformation reaches 10%, both the intrinsic and doped system band gaps are close to zero. New electronic states and impurity energy levels appear in the WS2 system when doped with Cr atoms. For the optical properties, the calculation and analysis of the dielectric function under each deformation regime of monolayer WS2 show that the compression deformation affects the dielectric function, and when the compression deformation is 10%, the un-doped and Cr-doped regimes show a decrease in ε1(ω) compared to the compression deformation of 8%. For each deformation system, the peak reflections occur in the ultraviolet region. Near the position where the second peak of the absorption spectrum appears, it can be seen that the ability of each system to absorb light gradually decreases with the increase of the amount of deformation and appears to be red-shifted to varying degrees. Methods: This study follows the initial principles of the density functional theory framework and is based on the CASTEP module of Materials-Studio software GGA and PBE generalizations are used to perform computations such as geometry optimization of the model. We have calculated the energy band structure of monolayer WS2 with intrinsic and compressive deformations of 2% and 4% using PBE and HSE06, respectively. The band gap values calculated using PBE are 1.802 eV, 1.663 eV, and 1.353 eV, respectively, and the band gap values calculated with HSE06 are 2.267 eV, 2.034 eV, 1.751 eV. The results show that the bandgap values calculated by HSE06 are significantly higher than those calculated by PBE, but the bandgap variations calculated by the two methods have the same trend, and the shape characteristics of the energy band structure are also the same. However, it is worth noting that the computation time required for the HSE06 calculation is much longer than that of the PBE, which is far beyond the capability of our computer hardware, and the purpose of this paper is to investigate the change rule of the effect of deformation on the bandgap value, so to save the computational resources, the next calculations are all calculated using the PBE. The Monkhorst–Pack special K-point sampling method is used in the calculations. The cutoff energy for the plane wave expansion is 400 eV, and the K-point grid is assumed to be 5 × 5 × 1. Following geometric optimization, the iterative precision converges to a value of less than 0.03 eV/Å for all atomic forces and at least 1 × 10−5 eV/atom for the total energy of each atom. The vacuum layer's thickness was selected at 20 Å to mitigate the impact of the interlayer contact force. [ABSTRACT FROM AUTHOR]

Context: The electronic properties and optical properties of Cr-doped monolayer WS2 under uniaxial compressive deformation have been investigated based on density functional theory. In terms of electronic structure properties, both intrinsic and doped system bandgaps decrease with the increase of compression deformation, and the values of the bandgap under the same compression deformation after Cr doping are reduced compared with the corresponding intrinsic states. When the compressive deformation reaches 10%, both the intrinsic and doped system band gaps are close to zero. New electronic states and impurity energy levels appear in the WS2 system when doped with Cr atoms. For the optical properties, the calculation and analysis of the dielectric function under each deformation regime of monolayer WS2 show that the compression deformation affects the dielectric function, and when the compression deformation is 10%, the un-doped and Cr-doped regimes show a decrease in ε1(ω) compared to the compression deformation of 8%. For each deformation system, the peak reflections occur in the ultraviolet region. Near the position where the second peak of the absorption spectrum appears, it can be seen that the ability of each system to absorb light gradually decreases with the increase of the amount of deformation and appears to be red-shifted to varying degrees. Methods: This study follows the initial principles of the density functional theory framework and is based on the CASTEP module of Materials-Studio software GGA and PBE generalizations are used to perform computations such as geometry optimization of the model. We have calculated the energy band structure of monolayer WS2 with intrinsic and compressive deformations of 2% and 4% using PBE and HSE06, respectively. The band gap values calculated using PBE are 1.802 eV, 1.663 eV, and 1.353 eV, respectively, and the band gap values calculated with HSE06 are 2.267 eV, 2.034 eV, 1.751 eV. The results show that the bandgap values calculated by HSE06 are significantly higher than those calculated by PBE, but the bandgap variations calculated by the two methods have the same trend, and the shape characteristics of the energy band structure are also the same. However, it is worth noting that the computation time required for the HSE06 calculation is much longer than that of the PBE, which is far beyond the capability of our computer hardware, and the purpose of this paper is to investigate the change rule of the effect of deformation on the bandgap value, so to save the computational resources, the next calculations are all calculated using the PBE. The Monkhorst–Pack special K-point sampling method is used in the calculations. The cutoff energy for the plane wave expansion is 400 eV, and the K-point grid is assumed to be 5 × 5 × 1. Following geometric optimization, the iterative precision converges to a value of less than 0.03 eV/Å for all atomic forces and at least 1 × 10−5 eV/atom for the total energy of each atom. The vacuum layer's thickness was selected at 20 Å to mitigate the impact of the interlayer contact force. [ABSTRACT FROM AUTHOR]

In this paper, (1- x)(Bi 0.5 Na 0.5)TiO 3 - x BaTiO 3 (x = 0, 0.06, 0.08, and 0.10) ceramic coatings were prepared by supersonic plasma spraying. Phase structure, microstructure, dielectric, ferroelectric, and piezoelectric properties of the (Bi 0.5 Na 0.5)TiO 3 ceramic coatings doped with BaTiO 3 were all thoroughly examined. According to the findings, all of the (1- x)(Bi 0.5 Na 0.5)TiO 3 - x BaTiO 3 ceramic coatings have a typical perovskite structure and form a morphotropic phase boundary (MPB) with rhombohedral and tetragonal phases coexisting in the x = 0.06–0.10 range. The coating's overall surface is uniformly flat, with a surface roughness (Sa) of less than 10 μm and a line roughness (Ra) of less than 2 μm. The coating has a homogeneous cross section, a well-integrated interface, a few pores and cracks, and a porosity of less than 6 %. With no obvious valence changes of the other elements, the results of XPS indicate a certain degree of breakdown during the spraying process, when Ti4+ changes to generate oxygen vacancy defects of Ti3+. The best electrical conductivity of the 0.92BNT-0.08BT coating has been found at x = 0.08, where the dielectric constant is 255 (0.02), the remnant polarization (P r) is 22.21 μC/cm2, the coercive field (E c) is 29.17 kV/cm, and the piezoelectric coefficient (d 33) is 35.1 pC/N. The (1- x)(Bi 0.5 Na 0.5)TiO 3 - x BaTiO 3 ceramic coating application space and range at high temperature are expanded when the temperature (T m) close to the maximum dielectric constant increases significantly reaching 431.2 °C. [ABSTRACT FROM AUTHOR]

Today, resistance gas sensors which are mainly realized from metal oxides are among the most used sensing devices. However, generally, their sensing temperature is high and other materials with a lower operating temperature can be an alternative to them. Graphene and its derivatives with a 2D structure are among the most encouraging materials for gas-sensing purposes, because a 2D lattice with high surface area can maximize the interaction between the surface and gas, and a small variation in the carrier concentration of graphene can cause a notable modulation of electrical conductivity in graphene. However, they show weak sensing performance in pristine form. Hence, doping, and in particular N doping, can be one of the most promising strategies to enhance the gas-sensing features of graphene-based sensors. Herein, we discuss the gas-sensing properties of N-doped graphene and its derivatives. N doping can induce a band gap inside of graphene, generate defects, and enhance the conductivity of graphene, all factors which are beneficial for sensing studies. Additionally, not only is experimental research reviewed in this review paper, but theoretical works about N-doped graphene are also discussed. [ABSTRACT FROM AUTHOR]

In this paper, we used micro-Raman spectroscopy in cross-section to investigate the effect of different doping on the distribution of stress in the silicon substrate and the grown 3C-SiC film. The 3C-SiC films with a thickness up to 10 μm were grown on Si (100) substrates in a horizontal hot-wall chemical vapor deposition (CVD) reactor. To quantify the influence of doping on the stress distribution, samples were non-intentionally doped (NID, dopant incorporation below 1016 cm−3), strongly n-type doped ([N] > 1019 cm−3), or strongly p-type doped ([Al] > 1019 cm−3). Sample NID was also grown on Si (111). In silicon (100), we observed that the stress at the interface is always compressive. In 3C-SiC, instead, we observed that the stress at the interface is always tensile and remains so in the first 4 µm. In the remaining 6 µm, the type of stress varies according to the doping. In particular, for 10 μm thick samples, the presence of an n-doped layer at the interface maximizes the stress in the silicon (~700 MPa) and in the 3C-SiC film (~250 MPa). In the presence of films grown on Si(111), 3C-SiC shows a compressive stress at the interface and then immediately becomes tensile following an oscillating trend with an average value of 412 MPa. [ABSTRACT FROM AUTHOR]

BiVO4 is a highly promising material for Photoelectrochemical (PEC) water splitting photoanodes due to its narrow band gap value (~2.4 eV) and its ability to efficiently absorb visible light. However, the short hole migration distance, severe surface complexation, and low carrier separation efficiency limit its application. Therefore, in this paper, BiVO4 was modified by loading CoOOH cocatalyst on the rare earth element Nd-doped BiVO4 (Nd-BiVO4) photoanode. The physical characterization and electrochemical test results showed that Nd doping will cause lattice distortion of BiVO4 and introduce impurity energy levels to capture electrons to increase carrier concentration, thereby improving carrier separation efficiency. Further loading of surface CoOOH cocatalyst can accelerate charge separation and inhibit electron–hole recombination. Ultimately, the prepared target photoanode (CoOOH-Nd-BiVO4) exhibits an excellent photocurrent density (2.4 mAcm−2) at 1.23 V versus reversible hydrogen electrode potential (vs. RHE), which is 2.67 times higher than that of pure BiVO4 (0.9 mA cm−2), and the onset potential is negatively shifted by 214 mV. The formation of the internal energy states of rare earth metal elements can reduce the photoexcited electron–hole pair recombination, so as to achieve efficient photochemical water decomposition ability. CoOOH is an efficient and suitable oxygen evolution cocatalyst (OEC), and OEC decoration of BiVO4 surface is of great significance for inhibiting surface charge recombination. This work provides a new strategy for achieving effective PEC water oxidation of BiVO4. [ABSTRACT FROM AUTHOR]

In this paper, diamond-like carbon (DLC) coatings with Si and O co-doping (Si/O-DLC) were deposited by reactive magnetron sputtering using a gas mixture of C2H2, O2 and Ar to sputter a silicon/graphite splicing target. The O content in the Si/O-DLC coatings was controlled by tuning the O2 flux in the gas mixture. The composition, chemical bond structure, mechanical properties and tribological behavior of the coatings were investigated by X-ray photoelectron spectroscopy, Fourier infrared spectrometer, Raman spectroscopy, nanoindentation, a scratch tester and a ball-on-disk tribometer. The electrical resistivity of the Si/O-DLC coatings was also studied using the four-point probe method. The results show that the doping O tends to bond with Si to form a silicon–oxygen compound, causing a decrease in the sp3 content as well as the hardness of the coatings. The tribological performance of the coatings can be improved due to the formation of the silicon–oxygen compound, which can effectively reduce the friction coefficient. In addition, the insulating silicon–oxygen compound is doped into the C-C network structure, significantly improving the surface resistivity of the DLC coating with a low sp3 content. The Si/O-DLC coatings with good mechanical properties, tribological performance and electrical insulation properties might be used as protection and insulation layers for microelectronics. [ABSTRACT FROM AUTHOR]

The purpose of this paper is to study the effect of PbO doping of multicomponent composite glass-like ceramics based on TeO2, WO3, Bi2O3, MoO3, and SiO2, which are one of the promising materials for gamma radiation shielding. According to X-ray diffraction data, it was found that the PbO dopant concentration increase from 0.10 to 0.20–0.25 mol results in the initialization of the phase transformation and structural ordering processes, which are expressed in the formation of SiO2 and PbWO4 phases, and the crystallinity degree growth. An analysis of the optical properties showed that a change in the ratio of the contributions of the amorphous and ordered fractions leads to the optical density increase and the band gap alteration, as well as a variation in the optical characteristics. During the study of the strength and mechanical properties of the synthesized ceramics, depending on the dopant concentration, it was found that when inclusions in the form of PbWO4 are formed in the structure, the strength characteristics increase by 70–80% compared to the initial data, which indicates the doping efficiency and a rise in the mechanical strength of ceramics to external influences. During evaluation of the shielding protective characteristics of the synthesized ceramics, it was revealed that the formation of PbWO4 in the structure results in a rise in the high-energy gamma ray absorption efficiency. [ABSTRACT FROM AUTHOR]

In this paper, an overview of the influence of various modifications on ZnO-based RRAM has been conducted. Firstly, the motivation for creating new memory technology is presented. The resistive switching mechanism is explained, including its response to the selection of active layers and electrodes. A comparison of ZnO devices assembled via different deposition methods is made. Additional treatment of the active layer and electrodes improving the performance are reported. This work gives an overview of the influence of different dopants on the characteristics of the device. The manuscript overviews the previous investigation of inclusion of inserting layers and nanostructures into ZnO-based RRAM. [ABSTRACT FROM AUTHOR]

With the continuous increase in energy demand, lithium-ion batteries (LIBs) are extensively used in a variety of applications because of their high voltage, large specific capacity, and good cyclic performance. The cathode material is critical to determine the properties of LIBs. As one of the most commercialized cathode materials, Ni-rich ternary layered oxides encompass the triple advantages of Ni, Co, and Mn and are the preferred cathode materials for designing high-specific energy LIBs by increasing Ni content and reducing Co and Mn content to obtain higher specific capacity and lower cost. However, they also have some problems and challenges that must be overcome urgently to be more suitable for the future development of the LIB industry. In this paper, the main problems and failure mechanisms of Ni-rich ternary layered oxide cathode materials are reviewed in detail, including cation mixing, thermal stability, and microcracks. In view of the three major issues above, the advances in modification research in recent years are summarized, including doping, coating, doping and coating synergistic modification, and special structure design. Finally, the future developments and challenges are forecasted. [ABSTRACT FROM AUTHOR]

[Display omitted] The 2H-MoS 2 /nitrogen-doped carbon (2H-MoS 2 /NC) composite is a promising anode material for potassium-ion batteries (PIBs). Various transition metal doping has been adopted to optimize the poor intrinsic electronic conductivity and lack of active sites in the intralayer of 2H-MoS 2. However, its optimization mechanisms have not been well probed. In this paper, using Cobalt (Co) as an example, we aim to investigate the influence of transition metal doping on the electronic and mechanical properties and electrochemical performance of 2H-MoS 2 /NC via first-principles calculation. Co doping is found to be effective in improving the electronic conductivity and the areas of active sites on different positions (C surface, interface, and MoS 2 surface) of 2H-MoS 2 /NC. The increased active sites can optimize K adsorption and diffusion capability/processes, where general smaller K adsorption energies and diffusion energy barriers are found after Co doping. This helps improve the rate performance. Especially, the pyridinic N (pyN), pyrrolic N (prN), and graphitic N (grN) are first unveiled to respectively work best in K kinetic adsorption, diffusion, and interfacial stability. These findings are instructive to experimental design of high rate 2H-MoS 2 /NC electrode materials. The roles of different N types provide new ideas for optimal design of other functional composite materials. [ABSTRACT FROM AUTHOR]