47 results about "Electronic structure" patented technology

A composite cathode material precursor, its preparation method, and its application are disclosed. The composite cathode material precursor comprises an N-doped iron phosphate core and an M-doped iron phosphate coating layer covering the surface of the iron phosphate core. The N element includes at least one selected from Mn, Ni, Co, Cr, V, Mg, Sr, Nb, La, Nd, Ce, and Y, and the M element includes at least one selected from Al, Ti, and Zr. By introducing doping elements N and M into the core and coating layer of the cathode material precursor, respectively, the crystal structure of iron phosphate can be adjusted, improving its conductivity and ion diffusion rate. Furthermore, the doping elements N and M form a synergistic effect in the composite cathode material precursor, comprehensively improving the structural stability, cycle life, ion transport rate, and electrochemical performance of the cathode material by optimizing the crystal nucleus structure, enhancing the stability of the coating layer, and regulating the electronic structure.

This invention discloses a hydrazone-linked fluorine-substituted covalent organic framework material, its preparation method, and its applications, belonging to the field of semiconductor photocatalysis technology. The material is synthesized by hydrazone condensation of 1,3,5-trifluoro-2,4,6-tris(4-formylphenyl)benzene and terephthalohydrazide, denoted as F-TPDH-COF. A one-step solvothermal synthesis is employed, resulting in a mild, environmentally friendly, low-cost, and easily scalable process. The material obtained by this invention utilizes hydrazone bonds to achieve proton enrichment in acidic media, and fluorine atoms regulate the electronic structure to improve charge separation efficiency. Under pH=2 conditions, the photocatalytic hydrogen peroxide production rate reaches as high as 5825.2 μmolg. ‑1 h ‑1 Its activity and stability are significantly better than most existing COF photocatalytic materials, and it can be used for efficient photocatalytic preparation of hydrogen peroxide in acidic systems, showing good prospects for industrialization.

The application belongs to the field of material calculation simulation, and relates to a prediction method for magnetic coupling evolution characteristics of two-dimensional Janus materials based on first principles. The technical problem to be solved is that the existing technology fails to uniformly analyze the magnetic freedom and structural evolution behavior, resulting in interlayer abnormal shrinkage, spontaneous bond collapse and lack of judgment basis for the coupling relationship between magnetism and interlayer structure. The technical scheme comprises the following steps: establishing a crystal structure model taking MA2Z4 material as a mother body; cutting and constructing an asymmetric Janus single layer; constructing a double-layer AA stacking initial model; performing geometric structure optimization and static self-consistent calculation under non-spin polarization and spin polarization conditions respectively; comparing the interlayer spacing, magnetic moment distribution and electronic state characteristics under the two conditions; analyzing the inhibitory effect of interface magnetism on interlayer bonding tendency by combining the electron localization function and the crystal orbital Hamiltonian population; and finally establishing the cooperative evolution relationship among magnetism, interlayer coupling and electronic structure, thereby providing a theoretical basis for identifying stable double-layer van der Waals configuration.

This invention discloses a MoSe2 / C heterostructure electromagnetic wave absorbing material and its preparation method, addressing the challenges of poor impedance matching, singular loss mechanisms, and limited bandwidth in traditional absorbing materials. The material is synthesized from MoSe2 nanosheets and carbon materials via a solvothermal method, with precise control of the interface electronic structure achieved through the introduction of heteroatoms such as N, P, F, Cl, or Br. Benefiting from the built-in electric field formed by the difference in work function between MoSe2 and carbon, and the Fermi level shift induced by heteroatomation, this material achieves bidirectional control of polarization loss and efficient absorption of broadband electromagnetic waves. Furthermore, the heterostructure interface between MoSe2 and carbon is constructed in situ via a one-step solvothermal method, avoiding interface contamination problems in traditional multi-step synthesis and ensuring structural stability and reproducibility.

A microelectronic structure including a first metal line, a second metal line, and a third metal line. A skip-via connecting the first metal line to the third metal line, where the skip-via includes a bottom section and a top section. A bottom sidewall of the bottom section is at a first angle and a top sidewall of the top section are at a second angle, where the first angle and the second angle are opposite from each other.

This invention relates to organic functional thin films, specifically to a method for growing controllable number of layers using solvent vapor-assisted growth. p A method for preparing MSB molecular crystal thin films, and the application of these films in generating superoxide ions under light irradiation for antibacterial protection. This method addresses the limitations of existing solution drop casting epitaxy methods for preparing... p To address the problems of uncontrollable layer number, limited area, and insufficient reactive oxygen generation efficiency in MSB molecular crystal thin films, this invention utilizes toluene vapor atmospheres of varying concentrations to control the solvent evaporation rate, thereby achieving... p The few-layer, large-area, and uniform growth of MSB molecular crystal thin films allows for the regulation of molecular arrangement and electronic structure, promoting electron localization and efficient electron transfer to oxygen molecules under illumination, thus significantly improving the generation efficiency and stability of superoxide ions.

This invention discloses a α This invention describes a photoresponsive dynamic molecular crystal of cyanodiaryl hydrocarbons, its preparation method, and its application in the preparation of photochromic display materials and photoresponsive information storage devices. The technical solution of this invention is based on electronic structure effects and supramolecular interactions, and is applicable to fluorinated... α The introduction of pyridine substituents into cyanodiaromatic derivatives stabilizes parallel π-stacking dimers. At the same time, the electron-deficient properties of pyridine can reduce the charge density of the aromatic ring, weaken the intermolecular repulsion, and enhance the coulombic attraction. Through intramolecular charge transfer and hydrogen bonding to lock the molecular conformation, axisymmetric photocycloaddition reactions are achieved, accompanied by photomechanical response and tunable luminescence properties.

A microelectronic structure includes a first vertical field-effect-transistor (FET) and a second vertical FET. The first vertical FET is adjacent to the second vertical FET and the first vertical FET includes a top source / drain. A lateral extending contact that is located on top of the top source / drain and the lateral extending contact extends towards the second vertical FET. A backside contact located between the first vertical FET and the second vertical FET. The backside contact is connected to a backside surface of the lateral extending contact. The backside contact has a first critical dimension located at the backside surface of the backside contact. The backside contact has a second critical dimension located at the backside surface of the lateral extending contact. The first critical dimension is greater than the second critical dimension.

The present application relates to a kind of for detecting colloidal semiconductor quantum dot spectroelectrochemical device and method.The device combines electrochemical workstation and spectroscopic detection system, for real-time monitoring the structural change of molecule and material in electrochemical reaction process.The core technology includes the accurate control of the redox state of sample, and obtains key molecular information by various spectroscopic analysis means (such as ultraviolet-visible absorption spectrum, infrared spectrum, raman spectrum etc.).Device design adopts modular structure, includes reference electrode, counter electrode and working electrode, to ensure the stability of reaction and the reliability of data.The method is suitable for the identification of electrocatalyst active site, the electronic structure regulation of material, the research of interface chemical reaction mechanism and the like.

The application discloses an oxygen-doped cobalt-iron sulfide composite material and a preparation method and application thereof, wherein the oxygen-doped cobalt-iron sulfide composite material comprises: a conductive substrate and an oxygen-doped cobalt-iron sulfide grown on the conductive substrate. The conductive substrate can be directly used as an electrode while increasing the conductivity of the material, facilitating the electrocatalytic hydrogen evolution reaction of the catalyst; the introduction of the Fe element causes the electron transfer of Co to Fe, regulates the electronic structure of CoS2, improves the conductivity of the catalyst, the further doping of O causes the electron redistribution, increases the electron density of S, promotes the adsorption of H at the S site, and significantly reduces the S site of the catalyst H* , thereby reducing the energy barrier of HER and accelerating the hydrogen evolution reaction. Tests prove that the oxygen-doped cobalt-iron sulfide composite material has excellent HER catalytic activity and persistent electrochemical stability.

The application discloses a transition metal doped cerium oxide-three-dimensional graphene composite material rich in oxygen vacancies and a preparation method. 2‑x The chemical formula of the composite material is TM-CeO 2‑x / 3D Gr, wherein x is in the range of 0.09-0.56, and TM is one of Fe, Co, Ni, Mn or Cr. The transition metal doping can introduce a large number of oxygen vacancies in CeO2 by using the difference in valence states, thereby optimizing the electronic structure of the material, improving the redox activity, and enhancing the conductivity of CeO2. The TM-CeO 2‑x / 3D Gr composite material has significantly improved electrochemical performance. When the composite material is assembled into a flexible supercapacitor and subjected to performance testing, the supercapacitor exhibits excellent electrochemical performance and mechanical properties.

This invention discloses a threshold switching material, a threshold switching device, and a method for preparing the same. The chemical formula of the threshold switching material is M. x D 1‑x Wherein, M is one of La, Ce, Gd, Lu, Sc, Y, Zr, Mo, Hf, W, and Ta, and D is one of S, Se, and Te, with 0.1 ≤ x ≤ 0.8. In this invention, M is selected from metallic elements, which have good conductivity. This is beneficial for increasing the driving current and reducing the randomness of conductive path formation, thereby improving the switching speed of threshold switching devices based on this threshold switching material. The unique d-orbital electronic structure of the selected M elements makes M... x D 1‑x The high crystallization activation energy results in a lower leakage current. The selected element M has an atomic number greater than 20, a small atomic diffusion coefficient, and is less prone to component segregation, resulting in high stability and thus contributing to a longer fatigue life and higher device reliability.

The application discloses a kind of metal organic compound energy prediction methods based on deep learning, belong to compound property prediction technical field.It includes the following steps: obtaining the molecular structure information of metal organic compound and calculating electronic structure characteristics, constructs molecular graph and encodes generation geometry feature vector;Global fusion features are output through multimodal feature fusion model;Total energy value and molecular structure are predicted through multi-task prediction network;The mean and variance of the total energy value are obtained by statistical prediction, and the energy prediction value and confidence interval are obtained.The application constructs molecular graph and extracts geometric features, and simultaneously utilizes cross attention and gate fusion network to realize the deep interactive fusion of geometric and electronic structure features, solving the problem of inaccurate feature representation of metal organic compounds and poor multimodal feature fusion effect of traditional methods.

The present application relates to a kind of liquid metal carbon dioxide chemical solidification method, the method includes the following steps: (1) the gas containing carbon dioxide is introduced into liquid metal and is reacted, and solid-liquid separation is carried out to obtain liquid metal and solid mixture;(2) the solid mixture obtained in step (1) is treated by alkali, and carbon element and metal salt solution are obtained;The metal salt solution obtained is treated by electrolysis, and solid metal and oxygen are obtained;The liquid metal includes active component, and the active component includes any one or the combination of at least two of Ga, Al, Sn or Zn.The present application uses low-melting metal component capable of producing amphoteric oxide and having specific electronic structure, reduces carbon dioxide in liquid form, and recovers metal component through reduction process, and the reaction efficiency of carbon dioxide is higher, with the characteristics of mild reaction condition and low cost.

The application belongs to the technical field of composite material preparation, and particularly relates to a preparation method and application of a B-NiCo2O4@NiCo-MOF composite material. Boron-modified nickel cobaltate is prepared, and is used as a precursor to prepare the B-NiCo2O4@NiCo-MOF composite material through a hydrothermal method. The electronic structure of the NiCo2O4 is regulated through B, which effectively improves the conductivity and active site exposure of the material. In combination with the porous characteristics of the NiCo-MOF, the composite material with a hierarchical structure is formed, the synergistic optimization of electronic transmission and mass diffusion is realized, and the composite material is applied to the preparation of a supercapacitor positive electrode, so that the specific capacity and rate response performance of the electrode material are improved, and the supercapacitor has high energy density and super-long service life.

The application provides a linear scale electronic structure calculation method and system based on a dyeing superposition state and a terminal, based on the dyeing superposition state, and is used for solving sparse operator or matrix functions with spatial locality or limited correlation length, such as a density matrix, an inverse square root of an overlap matrix, and an operator required by an orthogonal representation transformation, which are involved in a Kohn-Sham self-consistent process under a local basis representation. On the premise of maintaining linear scale complexity, the application breaks through the dependence of a traditional algorithm on sparse matrix-sparse matrix multiplication (SpMSpM), and reconstructs core calculation into regular sparse matrix-dense matrix multiplication (SpMM). Through transformation of a bottom layer calculation paradigm, the regularity of Kohn-Sham electronic structure self-consistent calculation and the parallel adaptation ability of a bottom layer hardware are significantly improved, and inherent bottlenecks, such as a large pre-factor and low hardware execution efficiency, caused by the limitation of a core operator (SpMSpM) in a traditional linear scale algorithm are fundamentally relieved.

This invention discloses a method for switching the dominant response mechanism of InI photodetector based on pressure threshold modulation, relating to the field of optoelectronics. The method involves placing an InI sample and an electrode in a diamond anvil cell within a contact structure, and applying pressure to the sample under quasi-hydrostatic conditions. By adjusting the applied pressure to different threshold ranges, the crystal and electronic structures of InI change, thereby switching the dominant photodetector response mechanism between different modes. In the low-pressure range, InI is in a semiconductor state, and its photoelectric response is dominated by the photoconductive effect. When the pressure exceeds the set threshold, the InI bandgap compresses and tends towards a quasi-metallic state, its dominant response mechanism changes, and it exhibits a high photocurrent response. This invention achieves controllable switching of the photodetector mechanism through pressure threshold modulation, elevating external field modulation from performance enhancement to working mechanism modulation, and has the advantages of simple modulation method, strong controllability, and good scalability.

This invention discloses a molecular dynamics calculation method and system based on quantum simulation. The method first applies a discrete quantum Fourier transform to the atomic coordinates of the molecular system, mapping the original plane wave basis to a system containing only O(N) atoms. 2 The invention constructs a plane-wave bibasic quantum mechanics equation; then, it constructs and solves the electronic structure Hamiltonian on a quantum computer to obtain the ground state energy. This quantum energy is combined with the classical empirical potential energy according to predetermined weighting coefficients to calculate the total synthesized energy, from which the atomic forces are determined. The integration time step is then adaptively adjusted based on a comparison of the quantum energy change between consecutive time steps with a preset threshold. This adaptive mechanism shortens the time step to ensure accuracy when quantum effects are significant, and lengthens the step to improve efficiency when changes are gradual. This invention significantly reduces Hamiltonian complexity, balancing quantum accuracy and classical efficiency, and is applicable to various fields such as drug screening, materials design, and catalytic reaction simulation.

A method of forming a microelectronic structure on a substrate is disclosed. The method includes applying an underlayer forming composition to an uppermost intermediate layer of a lithography stack, if present, or to the substrate to form an underlayer. The underlayer forming composition includes a pre-ionic compound that generates an ionic compound, moiety, or both during post-application bake. The pre-ionic compound can include, for example, a copolymer having glycidyl methacrylate and 4-vinylpyridine. An EUV-sensitive photoresist comprising a metal-oxide is applied directly on an upper surface of the underlayer. EUV lithography is then performed. This method can be used to achieve dose reduction compared to prior art methods of EUV lithography using metal-oxide containing photoresists. Various underlayer forming compositions for performing EUV lithography using a metal-oxide-containing resist are also disclosed.

This invention discloses a Ti-O-based high-entropy electronic compound and its preparation method, belonging to the technical field of high-entropy electronic compounds. The preparation method involves mixing Ti powder, TiO2 powder, and metal powders or oxides containing vanadium, zinc, zirconium, and niobium to form a sintered body. This sintered body is then embedded within the Ti powder to obtain the Ti-O-based high-entropy electronic compound. This invention achieves the co-doping of multiple elements in the Ti-O lattice. The high-entropy stabilizing effect induced by the multiple metal components allows the prepared high-entropy electronic compound to retain the crystal structure characteristics of the Ti-O electronic compound (Ti3O). The high-entropy effect induced by the multiple components produces a unique electronic structure and electronic properties, exhibiting high conductivity and low work function, making it suitable as a highly efficient catalytic carrier.

The application discloses a single-atom Fe-SnO2 composite material, a preparation method thereof and application of the single-atom Fe-SnO2 composite material in a 3-hydroxy-2-butanone gas sensor. The Fe is loaded on the SnO2 in a single-atom form; and the morphology of the single-atom Fe-SnO2 composite material is a nanorod. The single-atom Fe-SnO2 composite material adopts natural SnO2 containing oxygen functional groups as a substrate, and utilizes the π coordination between a single-atom Fe metal center and a gas molecule. The molecules adsorbed on the iron single-atom sites change the mutual electronic structure, so that the Fe can feed electrons into the double bond π* orbital. The catalytic strategy is helpful to form a polyoxometallic ring intermediate, thereby having extremely high selectivity to 3-hydroxy-2-butanone (abbreviated as 3H-2B).

The application discloses a first-principle-based conductive polyaniline doped acid screening method and device and a storage medium, and belongs to the field of electrical properties of conductive materials. The method first constructs finite molecular models and periodic molecular models of different types of doped protonic acids of aniline tetramer, performs geometric optimization on the finite molecular models, and calculates electrostatic potential, frontier molecular orbit and energy gap; then, K-point convergence test is carried out on the periodic molecular models; the periodic molecular models with the optimal K-point grid density are subjected to geometric optimization and calculation of state density; the electronic structures and conductive properties of the finite molecular models and the periodic molecular models of different types of doped protonic acids are compared and analyzed, and the conductive polyaniline doped acid with high conductivity is screened. The method can explain the phenomenon of the significant improvement of the conductivity of the doped-state polyaniline from a deeper level, thereby accurately guiding the screening and reverse design of new materials.

The application discloses a method and equipment for evaluating influence of chirality and pipe diameter on structure and property of single-walled carbon nanotubes based on first principle, and belongs to the cross technical field of computational material science and nanometer material simulation and performance prediction. The application firstly constructs initial crystal models of single-walled carbon nanotubes with similar pipe diameters and different chirality structures, and carries out K-point convergence test; takes the optimal K-point grid density as a calculation parameter, and takes fine precision as a convergence judgment basis to carry out geometric optimization on the initial crystal models, and carries out electronic structure calculation on the stable crystal models; then constructs initial crystal models of single-walled carbon nanotubes with the same chirality and different pipe diameters, and carries out Ecut cut-off energy and K-point convergence test; takes the optimal K-point grid and the converged plane wave cut-off energy as a convergence judgment basis to carry out geometric optimization on the initial crystal models, and carries out electronic structure calculation and mechanical performance calculation on the stable crystal models. The application provides a theoretical basis for high-performance application of single chirality carbon nanotubes.

The application discloses a two-dimensional Ta-S intrinsic topological superconducting material and an electronic structure regulation method thereof. The material is a two-dimensional monolayer crystal of TaS, Ta3S2 and Ta2S, a Dirac point and a Van Hove singularity exist simultaneously near a Fermi level, has intrinsic superconductivity, and has a superconducting transition temperature of 3.731 K-5.799 K; under the action of spin-orbit coupling, the material presents a Z2=1 nontrivial topological state and has a gapless topological edge state. The electronic structure is precisely regulated through components, stress, spin-orbit coupling and electroacoustic coupling. The material is single in composition, stable in structure and can be prepared experimentally, and is suitable for the fields of topological superconductivity and quantum devices.

This invention discloses a design method for a highly sensitive graphene temperature sensor, belonging to the field of micro-nano sensing technology. The method includes the following steps: S1, constructing a graphene geometric structure model and optimizing the structure; S2, introducing electron-phonon coupling to optimize the structure; S3, calculating the band structure based on the optimized structure; S4, calculating the temperature at a given temperature based on the band data. v F S5, based on v F S6. Calculate resistivity; S7. Set different thermodynamic temperatures and repeat steps S2 to S5; S8. Fit the resistivity-temperature change curve and calculate the temperature coefficient of resistance; S9. Construct a high-sensitivity graphene temperature sensor based on the temperature coefficient of resistance. The method of this invention does not rely on mobility models or empirical fitting parameters. It can self-consistently and quantitatively predict the temperature resistance characteristics of graphene based on the intrinsic response of the electronic structure, providing a theoretical basis for the design of high-sensitivity graphene temperature sensors.

This invention provides a modified iron phosphate material, its preparation method, and its applications. The modified iron phosphate material has a core-shell structure, with a nitrogen-doped iron phosphate core and an iron phosphide coating layer on the outer shell. The modified iron phosphate material has a three-dimensional petal-like structure. This three-dimensional petal-like structure provides ample mass transfer channels for lithium ion storage and migration, shortening the lithium ion diffusion path. Simultaneously, this structure increases the contact area between the electrode material and the electrolyte, promoting the lithiation / delithiation process. Nitrogen doping effectively adjusts the electronic structure of the iron phosphate material, thereby improving its conductivity. The iron phosphide coating layer has excellent conductivity, reducing the amorphous carbon content of the cathode material, thus increasing the compaction density of the cathode material. Furthermore, this coating layer can alleviate the volume expansion of the cathode material during charge and discharge processes. Together with the three-dimensional petal-like structure, it can enhance the overall electrochemical performance of the cathode material.

The present application relates to a kind of local high pressure intake device of Laval nozzle suitable for near normal pressure photoelectron spectroscopy and application.Laval nozzle intake device includes sequentially connected flowmeter intake pipeline, angle valve, four-way flange, pipe body and Laval nozzle along the direction of gas passing;Linear drive unit for adjusting the position of Laval nozzle in Z direction and XY displacement table for adjusting the position of Laval nozzle in XY plane are sequentially set on the pipe body, linear drive unit is connected with four-way flange by double flange, pipe body is connected with double flange, XY displacement table and linear drive unit are connected by collimator;Straight flange is provided on the side of XY displacement table away from collimator;It also includes diaphragm gauge, and diaphragm gauge is communicated with four-way flange.The design of the present application can make high-speed airflow hit on sample surface, so as to form local high pressure on surface, and the chemical state and electronic structure of sample surface in reaction atmosphere can be accurately characterized in situ.

Three dimensional electronic structures are provided in which ferromagnetic elements are present in both a first substrate and a second substrate to provide self-aligned contact of metal wiring that is present in the first substrate and the second substrate.

This invention relates to the field of inorganic molecular crystal technology, specifically a first-principles screening method for inorganic molecular crystal gate dielectrics, comprising the following steps: constructing a potential cage-like molecular crystal model; optimizing the structure of the cage-like molecular crystal model to find the most stable configuration; calculating the static dielectric constant of the most stable configuration, including contributions from ions and electrons; and calculating the electronic structure of the most stable configuration to obtain the material's band structure, band gap, density of states distribution, and electronic localization function. This invention, through first-principles calculations and the introduction of new evaluation indicators, rapidly and accurately screens materials with cage-like IMCs that possess gate dielectric application performance. Compared to the numerous steps involved in experimental preparation and testing, this method is fast and convenient, effectively guiding targeted experiments and improving the efficiency of new material development.