Analyzing the surface passivity effect of germanium oxynitride:a comprehensive approach through first principles simulation and interface state density

High-purity germanium(HPGe)detectors,which are used for direct dark matter detection,have the advantages of a low threshold and excellent energy resolution.The surface passivation of HPGe has become crucial for achieving an extremely low energy threshold.In this study,first-principles simulations,passivation film preparation,and metal oxide semiconductor(MOS)capacitor characterization were combined to study surface passivation.Theoretical calculations of the energy band structure of the -H,-OH,and -NH_(2) passivation groups on the surface of Ge were performed,and the interface state density and potential with five different passivation groups with N/O atomic ratios were accurately analyzed to obtain a stable surface state.Based on the theoretical calculation results,the surface passivation layers of the Ge_(2)ON_(2) film were prepared via magnetron sputtering in accordance with the optimum atomic ratio structure.The microstructure,C-V,and I-V electrical properties of the layers,and the passivation effect of the Al/Ge_(2)ON_(2)/Ge MOS were characterized to test the interface state density.The mean interface state density obtained by the Terman method was 8.4×10^(11) cm^(-2) eV^(-1).The processing of germanium oxynitrogen passivation films is expected to be used in direct dark matter detection of the HPGe detector surface passivation technology to reduce the detector leakage currents.

Effect of nanosized NbC precipitates on hydrogen-induced cracking of high-strength low-alloy steel

We investigated the effect of nanosized NbC precipitates on hydrogen-induced cracking(HIC)of high-strength low-alloy steel by conducting slow-strain-rate tensile tests(SSRT)and performing continuous hydrogen charging and fracture analysis.The results reveal that the HIC resistance of Nb-bearing steel is obviously superior to that of Nb-free steel,with the fractured Nb-bearing steel in the SSRT exhibiting a smaller ratio of elongation reduction(Iδ).However,as the hydrogen traps induced by NbC precipitates approach hydrogen saturation,the effect of the precipitates on the HIC resistance attenuate.We speculate that the highly dispersed nanosized NbC precipitates act as irreversible hydrogen traps that hinder the accumulation of hydrogen at potential crack nucleation sites.In addition,much like Nb-free steel,the Nb-bearing steel exhibits both H-solution strengthening and the resistance to HIC.

Effects of normal stress, surface roughness, and initial grain size on the microstructure of copper subjected to platen friction sliding deformation

The effects of applied normal stress, surface roughness, and initial grain size on the microstructure of pure Cu developed during platen friction sliding deformation （PFSD） processing were investigated. In each case, the deformation microstructure was characterized and the hardness of the treated surface layer was measured to evaluate its strength. The results indicated that the thickness of the deformed layer and the hardness at any depth increased with increasing normal stress. A smaller steel platen surface roughness resulted in less microstruc- tural refinement, whereas the microstructural refinement was enhanced by decreasing the surface roughness of the Cu sample. In the case of a very large initial grain size （d 〉 10 mm）, a sharper transition from fine-grain microstructure to undeformed material was obtained in the treated surface layer after PFSD processing.

Modulation of magnetic and electrical properties of bilayer graphene quantum dots using rotational stacking faults

Bilayer graphene quantum dots with rotational stacking faults(RSFs) having different rotational angles were studied.Using the first-principles calculation, we determined that these stacking faults could quantitatively modulate the magnetism and the distribution of spin and energy levels in the electronic structures of the dots.In addition, by examining the spatial distribution of unpaired spins and Bader charge analysis, we found that the main source of magnetic moment originated from the edge atoms of the quantum dots.Our research results can potentially provide a new path for producing all-carbon nanodevices with different electrical and magnetic properties.

Facile synthesis of free-standing nickel chalcogenide electrodes for overall water splitting

Developing high-performance noble metal-free and free-standing catalytic electrodes are crucial for overall water splitting. Here, nickel sulfide（NiS） and nickel selenide（Ni Se） are synthesized on nickel foam（NF） with a one-pot solvothermal method and directly used as free-standing electrodes for efficiently catalyzing hydrogen evolution reaction（HER） and oxygen evolution reaction（OER） in alkaline solution.In virtue of abundant active sites, the NiS/NF and the NiS e/NF electrodes can deliver a current density of 10 m A cmat only 123 m V, 137 m V for HER and 222 m V, 271 m V for OER. Both of the hierarchical NiS/NF and Ni Se/NF electrodes can serve as anodes and cathodes in electrocatalytic overall watersplitting and can achieve a current density of 10 m A cmwith an applied voltage of.59 V and 1.69 V,respectively. The performance of as-obtained NiS/NF||NiS/NF is even close to that of the noble metalbased Pt/C/NF||IrO/NF system.

Dual-ion hybrid supercapacitor:Integration of Li-ion hybrid supercapacitor and dual-ion battery realized by porous graphitic carbon

Lithium-ion hybrid supercapacitors(Li-HSCs) and dual-ion batteries(DIBs) are two types of energy storage devices that have attracted extensive research interest in recent years. Li-HSCs and DIBs have similarities in device structure, tendency for ion migration, and energy storage mechanisms at the negative electrode. However, these devices have differences in energy storage mechanisms and working potentials at the positive electrode. Here, we first realize the integration of a Li-HSC and a DIB to form a dual-ion hybrid supercapacitor(DIHSC), by employing mesocarbon microbead(MCMB)-based porous graphitic carbon(PGC) with a partially graphitized structure and porous structure as a positive electrode material. The MCMB-PGC-based DIHSC exhibits a novel dual-ion battery-capacitor hybrid mechanism: it exhibits excellent electronic double-layer capacitor(EDLC) behavior like a Li-HSC in the low-middle wide potential range and anion intercalation/de-intercalation behavior like a DIB in the high-potential range. Two types of mechanisms are observed in the electrochemical characterization process, and the energy density of the new DIHSC is significantly increased.

Efficient electrocatalytic overall water splitting and structural evolution of cobalt iron selenide by one-step electrodeposition

Developing bifunctional electrocatalysts with both high catalytic activity and high stability is crucial for efficient water splitting in alkaline media.Herein,a Fe-incorporated dual-metal selenide on nickel foam(Co_(0.9)Fe_(0.1)-Se/NF) is synthesized via a facile one-step electrodeposition method.As-synthesized materials could serve as self-supported bifunctional electrocatalysts with excellent catalytic activity towards oxygen evolution reaction(OER) and hydrogen evolution reaction(HER) in alkaline media.Experimental results show that delivering a 10 mA cm^(-2) water splitting current density only requires a cell voltage of 1.55 V.In addition,a very stable performance could be kept for about 36 hours,indicating their excellent working stability.Moreover,by means of phase analysis,we have identified that the evolution of the synthesized Co_(0.9)Fe_(0.1)-Se/NF experiences two entirely different processes in HER and OER,which hydroxide and oxyhydroxide are regarded as the real active sites,respectively.This work may pave the way to further understanding the relationships between the reactivity and stability of chalcogenide-based electrocatalysts and facilitating the rational design of efficient electrocatalysts for future renewable energy system applications.

Molecular dynamics study of thermal stress and heat propagation in tungsten under thermal shock

Using molecular dynamics （MD） simulation, we study the thermal shock behavior of tungsten （W）, which has been used for the plasma facing material （PFM） of tokamaks. The thermo-elastic stress wave, corresponding to the collective displacement of atoms, is analyzed with the Lagrangian atomic stress method, of which the reliability is also analyzed. The stress wave velocity corresponds to the speed of sound in the material, which is not dependent on the thermal shock energy. The peak pressure of a normal stress wave increases with the increase of thermal shock energy. We analyze the temperature evolution of the thermal shock region according to the Fourier transformation. It can be seen that the “obvious” velocity of heat propagation is less than the velocity of the stress wave; further, that the thermo-elastic stress wave may contribute little to the transport of kinetic energy. The heat propagation can be described properly by the heat conduction equation. These results may be useful for understanding the process of the thermal shock of tungsten.

Magnetization of Co-Fe-Ta-B-O Amorphous Thin Films

An amorphous magnetic material system(Co20Fe47Ta20B13)1-xOx is fabricated by magneto sputtering. Three stages of magnetization behavior exist when oxygen content changes in the system. As the oxygen increases, the absence of percolation effect of magnetic nano-particles makes the multi-domain structure broken so that high coercivity appears in the samples with proper oxygen content. A temperature-dependent Stoner–Wohlfarth model is used to explain the magnetization properties at relatively high temperature. Magnetizations with magnetic field in and out of the sample plane are also investigated to prove the mechanisms. This work provides a systematic study of a new kind ofv amorphous magnetic system and is helpful for us to know more about this type of material.

Electrical control of magnetism in oxides

Recent progress in the electrical control of magnetism in oxides,with profound physics and enormous potential applications,is reviewed and illustrated.In the first part,we provide a comprehensive summary of the electrical control of magnetism in the classic multiferroic heterostructures and clarify the various mechanisms lying behind them.The second part focuses on the novel technique of electric double layer gating for driving a significant electronic phase transition in magnetic oxides by a small voltage.In the third part,electric field applied on ordinary dielectric oxide is used to control the magnetic phenomenon originating from charge transfer and orbital reconstruction at the interface between dissimilar correlated oxides.At the end,we analyze the challenges in electrical control of magnetism in oxides,both the mechanisms and practical applications,which will inspire more in-depth research and advance the development in this field.

Atomic simulations of primary irradiation damage in U–Mo–Xe system

To shed a light on Xe bubble nucleation in U–Mo fuel from the view of primary irradiation damage,a reported U–Mo–Xe potential under the framework of embedded atom method has been modified within the range of short and intermediate atomic distance.The modified potential can better describe the interactions between energetic particles,and can accurately reproduce the threshold displacement energy surface calculated by the first-principles method.Then,molecular dynamics simulations of primary irradiation damage in U–Mo–Xe system have been conducted under different contents.The raise of Xe concentration brings about a remarkable promotion in residual defect quantity and generates bubbles in more overpressured state,which suggests an acceleration of irradiation damage under the accumulation of the fission gas.Meanwhile,the addition of Mo considerably reduces the residual defect count and hinders irradiation-induced Xe diffusion especially at high contents of Xe,corroborating the importance of high Mo content in mitigation of irradiation damage and swelling behavior in U–Mo fuel.In particular,the variation of irradiation damage with respect to contents suggests a necessity of taking into account the influence of local components on defect evolution in mesoscale simulations.

Thermal desorption characteristic of helium ion irradiated nickel-base alloy

The nickel-base alloy is one of the leading candidate materials for generation IV nuclear reactor pressure vessel.To evaluate its stability of helium damage and retention,helium ions with different energy of 80 keV and 180 keV were introduced by ion implantation to a certain dose(peak displacement damage 1-10 dpa).Then thermal desorption spectroscopy(TDS)of helium atoms was performed to discuss the helium desorption characteristic and trapping sites.The desorption peaks shift to a lower temperature with increasing dpa for both 80 keV and 180 keV irradiation,reflecting the reduced diffusion activation energy and faster diffusion within the alloy.The main release peak temperature of 180 keV helium injection is relatively higher than that of 80 keV at the same influence,which is because the irradiation damage of 180 keV,helium formation and entrapment occur deeper.The broadening of the spectra corresponds to different helium trapping sites(He-vacancies,grain boundary)and desorption mechanisms(different Hen Vm size).The helium retention amount of 80 keV is lower than that of 180 keV,and a saturation limit associated with the irradiation of 80 keV has been reached.The relatively low helium retention proves the better resistance to helium bubbles formation and helium brittleness.

ZnS-assisted evolution of N,S-doped hierarchical porous carbon nanofiber membrane with highly exposed Fe-N_(4)/C_(x) sites for rechargeable Zn-air battery

Binder-free bifunctional electrocatalysts are attractive for rechargeable Zn-air batteries(ZABs)in gridscale energy storage and flexible electronics,but suffering from the sluggish mass transport and inadequate catalytic capability.Herein,we propose a scalable approach of in-situ engineering highly exposed Fe-N_(4)/Cxsites on the N,S-doped porous carbon nanofiber membrane as a binder-free air electrode catalyst for ZABs.ZnS nanospheres are firstly used as integrated structure-directing agents to facilitate the electronic modulation of Fe-N_(4)/Cxsites by S doping and construct the hierarchical macro/meso/micropores at high temperature.Neither additional step for removal of ZnS nanospheres nor doping process is required,significantly simplifying the pore formation process and improving the S doping efficiency.Benefiting from the enhanced intrinsic activity of high-density Fe-N_(4)/Cxsites(23.53μmol g^(-1))and the optimized mass transport of carbon nanofibers,as-synthesized electrocatalyst shows a positive half-wave potential of 0.89 V for oxygen reduction reaction and a small overpotential of 0.47 V at 10 m A cm^(-2)for oxygen evolution reaction.When used as the air cathode catalyst for ZABs,it delivers a high specific capacity of 699 m Ah g^(-1)at 5 m A cm^(-2),a large peak power density of 228 m W cm^(-2)and a prolonged cycling over 1000 h.At 10 m A cm^(-2),a robust structure with atomically dispersed Fe is also remained after cycling for 420 h.Due to the flexible properties of the electrocatalyst,as-assembled quasi-solid-state ZAB shows stable cycling over 90 h at alternately flat/bent states,demonstrating great prospects in flexible electronic device applications.

Preparation of SiO_2@Au nanorod array as novel surface enhanced Raman substrate for trace pollutants detection

An effective surface enhanced Raman scattering（SERS） substrate is designed and fabricated by synthesis of Si O2 nanorods array via glancing angle deposition, followed by coating Au nanoparticles onto Si O2 surface in order to create numerous ＂hot spots＂. The detecting sensitivity of such substrate could be optimized by simply adjusting the deposition time of Au. Thus, it can be used for detection of Rhodamine 6G at concentration as low as 10^-9M. Furthermore, our SERS substrate is applied to detect 5 μg/g polychlorinated biphenyls in soil sample, which proves its potential for trace environmental pollutants detection.

Evolution of ion-irradiated point defect concentration by cluster dynamics simulation

The relationship between ions irradiation and the induced microstructures(point defects,dislocations,clusters,etc.)could be better analyzed and explained by simulation.The mean field rate theory and cluster dynamics are used to simulate the effect of implanted Fe on the point defects concentration quantitatively.It is found that the depth distribution of point defect concentration is relatively gentle than that of damage calculated by SRIM software.Specifically,the damage rate and point defect concentration increase by 1.5 times and 0.6 times from depth of 120 nm to 825 nm,respectively.With the consideration of implanted Fe ions,which effectively act as interstitial atoms at the depth of high ion implantation rate,the vacancy concentration Cv decreases significantly after reaching the peak value,while the interstitial atom concentration Ci increases significantly after decline of the previous stage.At the peak depth of ion implantation,Cv dropped by 86%,and Ci increased by 6.2 times.Therefore,the implanted ions should be considered into the point defects concentration under high dose of heavy ion irradiation,which may help predict the concentration distribution of defect clusters,further analyzing the evolution behavior of solute precipitation.

Asymmetric scattering behaviors of spin wave dependent on magnetic vortex chirality

We investigate asymmetric spin wave scattering behaviors caused by vortex chirality in a cross-shaped ferromagnetic system by using the micromagnetic simulations.In the system,four scattering behaviors are found:(i)asymmetric skew scattering,depending on the polarity of vortex core,(ii)back scattering(reflection),depending on the vortex core stiffness,(iii)side deflection scattering,depending on structural symmetry of the vortex circulation,and(iv)geometrical scattering,depending on waveguide structure.The first and second scattering behaviors are attributed to nonlinear topological magnon spin Hall effect related to magnon spin-transfer torque effect,which has value for magnonic exploration and application.

Evolution of domain structure in Fe_(3)GeTe_(2)

Two-dimensional(2D)magnets provide an ideal platform to explore new physical phenomena in fundamental magnetism and to realize the miniaturization of magnetic devices.The study on its domain structure evolution with thickness is of great significance for better understanding the 2D magnetism.Here,we investigate the magnetization reversal and domain structure evolution in 2D ferromagnet Fe_(3)GeTe_(2)(FGT)with a thickness range of 11.2-112 nm.Three types of domain structures and their corresponding hysteresis loops can be obtained.The magnetic domain varies from a circular domain via a dendritic domain to a labyrinthian domain with increasing FGT thickness,which is accompanied by a transition from squared to slanted hysteresis loops with reduced coercive fields.These features can be ascribed to the total energy changes from exchange interaction-dominated to dipolar interaction-dominated with increasing FGT thickness.Our finding not only enriches the fundamental magnetism,but also paves a way towards spintronics based on 2D magnet.

Machine Learning and Micromagnetic Studies of Magnetization Switching

Magnetization switching is one of the most fundamental topics in the field of magnetism.Machine learning(ML)models of random forest(RF),support vector machine(SVM),deep neural network(DNN)methods are built and trained to classify the magnetization reversal and non-reversal cases of single-domain particle,and the classification performances are evaluated by comparison with micromagnetic simulations.The results show that the ML models have achieved great accuracy and the DNN model reaches the best area under curve(AUC)of 0.997,even with a small training dataset,and RF and SVM models have lower AUCs of 0.964 and 0.836,respectively.This work validates the potential of ML applications in studies of magnetization switching and provides the benchmark for further ML studies in magnetization switching.

Spin logic devices based on negative differential resistance -enhanced anomalous Hall effect

Owing to rapid developments in spintronics,spin-based logic devices have emerged as promising tools for next-generation computing technologies.This paper provides a comprehensive review of recent advancements in spin logic devices,particularly focusing on fundamental device concepts rooted in nanomagnets,magnetoresistive random access memory,spin–orbit torques,electric-field modu-lation,and magnetic domain walls.The operation principles of these devices are comprehensively analyzed,and recent progress in spin logic devices based on negative differential resistance-enhanced anomalous Hall effect is summarized.These devices exhibit reconfigur-able logic capabilities and integrate nonvolatile data storage and computing functionalities.For current-driven spin logic devices,negative differential resistance elements are employed to nonlinearly enhance anomalous Hall effect signals from magnetic bits,enabling reconfig-urable Boolean logic operations.Besides,voltage-driven spin logic devices employ another type of negative differential resistance ele-ment to achieve logic functionalities with excellent cascading ability.By cascading several elementary logic gates,the logic circuit of a full adder can be obtained,and the potential of voltage-driven spin logic devices for implementing complex logic functions can be veri-fied.This review contributes to the understanding of the evolving landscape of spin logic devices and underscores the promising pro-spects they offer for the future of emerging computing schemes.

ZnS/CuS nanoparticles encapsulated in multichannel carbon fibers as high-performance anode materials for flexible Li-ion capacitors

Transition metal sulfides(TMSs)are widely recognized for their potential as anode materials in the develop-ment of flexible lithium-ion capacitors(FLICs)owing to their high theoretical capacity.However,their practical application has been significantly limited by rapid capacity decay and sluggish kinetics associated with TMS volume variation.In response to these challenges,we have prepared ZnS/CuS nanoparticles embedded in continuous and multichannel carbon fibers(CFs).This was achieved through a process involving blow-spin-ning and subsequent sulfidation.Notably,the electrochemical performance of these materials was largely improved,owing to the synergistic effect of bimetallic sulfides.The ZnS/CuS-CF anode material demon-strated a high specific capacity of over 900 mAh g^(−1)at a current density of 0.2 A g^(−1).Furthermore,it exhibited superior rate capacity(300 mAh g^(−1)at 20 A g^(−1))and excellent cyclic stability,maintaining its performance over 1000 cycles at 10 A g^(−1).We also prepared lithium-ion capacitors(LICs)using the same method.These LICs exhibited a maximum energy density of 136 Wh kg^(−1),a high power density of 43.5 kW kg^(−1),and an impres-sive cyclic stability over 4000 cycles.In addition,the FLICs,when configured in the form of a pouch cell,demonstrated significant potential for the development of smart,flexible electronic devices.