UV–visible spectral characterization and density functional theory simulation analysis on laser-induced crystallization of amorphous silicon thin films

The effect of laser energy density on the crystallization of hydrogenated intrinsic amorphous silicon （a-Si：H） thin films was studied both theoretically and experimentally. The thin films were irritated by a frequency-doubled （λ= 532 nm） Nd：YAG pulsed nanosecond laser. An effective density functional theory model was built to reveal the variation of bandgap energy influenced by thermal stress after laser irradiation. Experimental results establish correlation between the thermal stress and the shift of transverse optical peak in Raman spectroscopy and suggest that the relatively greater shift of the transverse optical （TO） peak can produce higher stress. The highest crystalline fraction （84.5%） is obtained in the optimized laser energy density （1000 mJ/cm2） with a considerable stress release. The absorption edge energy measured by the UV- visible spectra is in fairly good agreement with the bandgap energy in the density functional theory （DFT） simulation.

Simulation of optical and electrical synaptic functions in MoS_(2)/α-In_(2)Se_(3) heterojunction memtransistors

Memtransistors combine memristors and field-effect transistors, which can introduce multi-port control and have significant applications for enriching storage methods. In this paper, multilayer α-In2Se3and MoS2were transferred to the substrate by the mechanical exfoliation method, then a heterojunction MoS_(2)/α-In_(2)Se_(3) memtransistor was prepared. Neural synaptic simulations were performed using electrical and optical pulses as input signals. Through measurements, such as excitatory/inhibitory post-synaptic current(EPSC/IPSC), long-term potentiation/depression(LTP/LTD), and paired-pulse facilitation/depression(PPF/PPD), it can be found that the fabricated device could simulate various functions of neural synapses well, and could work as an electronic synapse in artificial neural networks, proposing a possible solution for neuromorphic storage and computation.

High-efficiency sodium storage of Co_(0.85)Se/WSe_(2) encapsulated in N-doped carbon polyhedron via vacancy and heterojunction engineering

With the advantage of fast charge transfer,heterojunction engineering is identified as a viable method to reinforce the anodes'sodium storage performance.Also,vacancies can effectively strengthen the Na+adsorption ability and provide extra active sites for Na+adsorption.However,their synchronous engineering is rarely reported.Herein,a hybrid of Co_(0.85)Se/WSe_(2) heterostructure with Se vacancies and N-doped carbon polyhedron(CoWSe/NCP)has been fabricated for the first time via a hydrothermal and subsequent selenization strategy.Spherical aberration-corrected transmission electron microscopy confirms the phase interface of the Co_(0.85)Se/WSe_(2) heterostructure and the existence of Se vacancies.Density functional theory simulations reveal the accelerated charge transfer and enhanced Na+adsorption ability,which are contributed by the Co_(0.85)Se/WSe_(2) heterostructure and Se vacancies,respectively.As expected,the CoWSe/NCP anode in sodium-ion battery achieves outstanding rate capability(339.6 mAh g^(−1) at 20 A g^(−1)),outperforming almost all Co/W-based selenides.

High Heat Flux Testing of B_4C/Cu and SiC/Cu Functionally Graded Materials Simulated by Laser and Electron Beam

B4C, SiC and C, Cu functionally graded-materials (FGMs) have been developed by plasma spraying and hot pressing. Their high-heat flux properties have been investigated by high energy laser and electron beam for the simulation of plasma disruption process of the future fusion reactors, And a study on eroded products of B4C/Cu FGM under transient thermal load of electron beam was performed. In the experiment, SEM and EDS analysis indicated that B4C and SiC were decomposed, carbon was preferentially evaporated under high thermal load, and a part of Si and Cu were melted, in addition, the splash of melted metal and the particle emission of brittle destruction were also found. Different erosive behaviors of carbon-based materials (CBMs) caused by laser and electron beam were also discussed.

Charge-transfer-regulated bimetal ferrocene-based organic frameworks for promoting electrocatalytic oxygen evolution

The ferrocene(Fc)-based metal-organic frameworks(MOFs)are regarded as compelling platforms for the construction of efficient and robust oxygen evolution reaction(OER)electrocatalysts due to their superior conductivity and flexible electronic structure.Herein,density functional theory simulations were addressed to predict the electronic structure regulations of CoFc-MOF by nickel doping,which demonstrated that the well-proposed CoNiFc-MOFs delivered a small energy barrier,promoted conductivity,and well-regulated d-band center.Inspired by these,a series of sea-urchin-like CoNiFc-MOFs were successfully synthesized via a facile solvothermal method.Moreover,the synchrotron X-ray and X-ray photoelectron spectroscopy measurements manifested that the introduction of nickel could tailor the electronic structure of the catalyst and induce the directional transfer of electrons,thus optimizing the rate-determining step of^(*)O→^(*)OOH during the OER process and yielding decent overpotentials of 209 and 252 mV at 10 and 200 mA cm^(−2),respectively,with a small Tafel slope of 39 mV dec^(−1).This work presents a new paradigm for developing highly efficient and durable MOF-based electrocatalysts for OER.

Ultrathin NiO/Ni_(3)S_(2)Heterostructure as Electrocatalyst for Accelerated Polysulfide Conversion in Lithium-Sulfur Batteries

The practical application of Lithium-Sulfur batteries largely depends on highly efficient utilization and conversion of sulfur under the realistic condition of high-sulfur content and low electrolyte/sulfur ratio.Rational design of heterostructure electrocatalysts with abundant active sites and strong interfacial electronic interactions is a promising but still challenging strategy for preventing shuttling of polysulfides in lithium-sulfur batteries.Herein,ultrathin nonlayered NiO/Ni_(3)S_(2)heterostructure nanosheets are developed through topochemical transformation of layered Ni(OH)_(2)templates to improve the utilization of sulfur and facilitate stable cycling of batteries.As a multifunction catalyst,NiO/Ni_(3)S_(2)not only enhances the adsorption of polysulfides and shorten the transport path of Li ions and electrons but also promotes the Li_(2)S formation and transformation,which are verified by both in-situ Raman spectroscopy and electrochemical investigations.Thus,the cell with NiO/Ni_(3)S_(2)as electrocatalyst delivers an area capacity of 4.8 mAh cm^(-2)under the high sulfur loading(6 mg cm^(-2))and low electrolyte/sulfur ratio(4.3 pL mg^(-1)).The strategy can be extended to 2D Ni foil,demonstrating its prospects in the construction of electrodes with high gravimetric/volumetric energy densities.The designed electrocatalyst of ultrathin nonlayered heterostructure will shed light on achieving high energy density lithium-sulfur batteries.

Molecular Dynamics Study on Microstructure of Potassium Dihydrogen Phosphates Solution

Molecular dynamics simulations were carried out to study the internal energy and microstructure of potassium dihydrogen phosphates （KDP） solution at different temperatures. The water molecule was treated as a simple-point-charge model, while a seven-site model for the dihydrogen phosphate ion was adopted. The internal energy functions and the radial distribution functions of the solution were studied in detail. An unusually large local particle number density fluctuation was observed in the system at saturation temperature. It has been found that the specific heat of oversaturated solution is higher than that of unsaturated solution, which indicates the solution experiences a crystallization process below saturation temperature. The radial distribution function between the oxygen atom of water and the hydrogen atom of the dihydrogen phosphate ion shows a very strong hydrogen bond structure. There are strong interactions between potassium cation and oxygen atom of dihydrogen phosphate ion in KDP solution, and much more ion pairs were formed in saturated solution.

Research on the safety evacuation near the building exit

The paper presents an improved cellular automaton model according to the feature of evacuation near the outlet. We studied friction and turning factors that affect pedestrian evacuation speed. By using mathematical methods to derive expressions of friction function and turning function. The average pedestrian outflow of the simulation that includes the effect of both the frictional function and the turning function agrees well with experiment result. On the contrary, the simulation results that only include the effect of the frictional function are not corresponding to the experiment results well. Simulation results show that friction and turning can not be ignored. By analyzing the simulation results, it verified that the model can accurately reflect the actual evacuation process and has practical value.

A formal approach using SysML for capturing functional requirements in avionics domain

In this work,a Model-Based Systems Engineering approach based on Sys ML is proposed.This approach is used for the capture and the definition of functional requirements in avionics domain.The motivation of this work is triple:guide the capture of functional requirements,validate these functional requirements through functional simulation,and verify efficiently the consistency of these functional requirements.The proposed approach is decomposed into several steps that are detailed to go from conceptual model of avionics domain to a formal functional model that can be simulated in its operating context.To achieve this work,a subset of Sys ML has been used as an intermediate modelling language to ensure progressive transformation that can be understood and agreed by system stakeholders.Formal concepts are introduced to ensure theoretical consistency of the approach.In addition,transformation rules are defined and the mappings between concepts of ARP4754 A civil aircraft guidelines and Sys ML are formalized through meta-model.The resulting formalization enables engineers to perform functional simulation of the top-level functional architecture extracted from operational scenarios.Finally,the approach has been tested on an industrial avionics system called the Onboard Maintenance System.

Mechanocatalysis of CO to CO_(2)on TiO_(2)surface controlled at atomic scale

The common ways to activate a chemical reaction are by heat,electric current,or light.However,mechanochemistry,where the chemical reaction is activated by applied mechanical force,is less common and only poorly understood at the atomic scale.Here we report a tip-induced activation of chemical reaction of carbon monoxide to dioxide on oxidized rutile TiO_(2)(110)surface.The activation is studied by atomic force microscopy,Kelvin probe force microscopy under ultrahigh-vacuum and liquid nitrogen temperature conditions,and density functional theory(DFT)modeling.The reaction is inferred from hysteretic behavior of frequency shift signal further supported by vector force mapping of vertical and lateral forces needed to trigger the chemical reaction with torque motion of carbon monoxide towards an oxygen adatom.The reaction is found to proceed stochastically at very small tip-sample distances.Furthermore,the local contact potential difference reveals the atomic-scale charge redistribution in the reactants required to unlock the reaction.Our results open up new insights into the mechanochemistry on metal oxide surfaces at the atomic scale.

Cobalt disulfide/carbon nanofibers with mesoporous heterostructure and excellent hydrophilicity for high energy density asymmetric supercapacitor

Herein,a unique mesoporous heterostructure(average pore size:15 nm)cobalt disulfide/carbon nanofibers(CoS_(2)/PCNFs)composite with excellent hydrophilicity(contact angle:23.5°)is prepared using polyethylene glycol(PEG)as a pore-forming agent.The CoS_(2)/PCNF electrode exhibits excellent cycle stability(95.2%of initial specific capacitance at 10 A·g^(-1)after 8000 cycles),good rate performance(46.5%at 10 A·g^(-1)),and high specific capacity(86.1 mAh·g^(-1)at 1 A·g^(-1),about 688.8 F·g^(-1)at 1 A·g^(-1)).Density functional theory(DFT)simulation elucidates that CoS_(2)tends to transfer substantial charges to CNF.As the center of positive charge,CoS_(2)is more likely to capture negative ions in the electrolyte,thus accelerating the ion diffusion process.The excellent properties of the electrode material can not only accelerate the electrochemical reaction kinetics,but also provide abundant redox-active sites and a high Faradaic capacity for the entire electrode due to the synergistic contributions of CoS_(2)nanoparticles,mesoporous heterostructure of PCNF,and admirable hydrophilicity of the composite material.A CoS_(2)/PCNF-0.25//AC(AC:activated carbon)asymmetric supercapacitor is assembled using CoS_(2)/PCNF-0.25 as the positive electrode and AC as the negative electrode,which possesses a high energy density(35.5 Wh·kg^(-1)at a power density of 824 W·kg^(-1))and superior cycling stability(maintaining over 98%of initial capacitance after 2000 cycles).In addition,the unique CoS_(2)/PCNF electrode is expected to be widely used in other electrochemical energy storage devices,such as lithium-ion batteries,sodium-ion batteries,lithium-sulfur batteries,etc.

Structure-design and theoretical-calculation for ultrasmall Co_(3)O_(4) anchored into ionic liquid modified graphene as anode of flexible lithium-ion batteries

Cobalt oxide(Co_(3)O_(4))is currently suitable in energy storage applications because of its high capacity based on the conversion reaction mechanism.However,unmodified Co_(3)O_(4)suffers from distinctly inferior rate capability and poor cycling stability.On the basis of the aforementioned considerations and density functional theory(DFT)simulations,the three-dimensional hierarchical porous structure(HPS)ultrasmall Co_(3)O_(4)anchored into ionic liquid(IL)modified graphene oxide(GO)has been successfully prepared(ultrasmall/Co_(3)O_(4)-GA-IL).The ultrasmall/Co_(3)O_(4)-GA-IL consists of Co_(3)O_(4)co-assembled with IL modified GO to generate the HPS which can facilitate ion transfer channels through reduction of the electron and ion transportation path and transmission impedance.In addition,N-doping graphene can enhance the inherent electrical conductivity of Co_(3)O_(4),which is proved by the DFT calculations.By virtue of the novel superstructure,the ultrasmall/Co_(3)O_(4)-GA-IL electrode demonstrates a high reversible capacity of 1,304 mAh·g^(−1),an enhanced high-rate capability(715 mAh·g^(−1)at 5 C),and a capacity retention of 98.4%even after 500 cycles at 5 C rate,which corresponds to 0.0003%capacity loss per cycle.Pouch cells based on the cathode are further fabricated and demonstrate excellent mechanical and electrochemical properties under bent and folded state,highlighting the practical application of our deliberately designed electrode in wearable electronics.

Enhancing sodium-ion storage performance of MoO/N-doped carbon through interfacial Mo–N–C bond

Na-ion batteries(SIBs)have attracted considerable attention as promising alternatives to commercial Li-ion batteries(LIBs)due to comparable redox potential,and natural abundance of Na.However,it remains challenging to explore suitable anodes for SIBs.Herein,a MoO2/N-doped carbon(MoO2/N-C)composite composed of MoO2 nanocrystals embedded within carbon matrix with a Mo–N–C chemical bond is prepared by a simple yet effective carbonization-induced topochemical transformation route.Na-ion half-cells using MoO2/N-C exhibit excellent cycling stability over 5000 cycles at 5 A g^-1 and superior rate capability.Physicochemical characterizations and first-principles density functional theory(DFT)simulations reveal that the formation of chemical bond at the interface between MoO2 and N-doped carbon plays an important role in the excellent charge storage properties of MoO2/N-C.More importantly,the interfacial coupling can efficiently promote interface charge transfer.Benefiting from this,Na-ion capacitors(SICs)constructed with the MoO2/N-C anode and activated carbon cathode can deliver an impressive energy density of 15 W h kg^-1 at a power density of 1760 W kg^-1,together with a capacitance retention of 92.4%over 1000 cycles at 10 A g^-1.The proposed strategy in this paper based on interfacial chemical bond may hold promises for the design of high-performance electrodes for energy storage devices.

Topological to trivial insulating phase transition in stanene

Electronic properties of stanene, the Sn counterpart of graphene are theoretically studied using first-principles simulations. The topological to trivial insulating phase transition induced by an out-of-plane electric field or by quantum confinement effects is predicted. The results highlight the potential to use stanene nanoribbons in gate-voltage controlled dissipationless spin-based devices and are used to set the minimal nanoribbon width for such devices, which is typically approximately 5 nm.