156 results about "Electronic structure" patented technology

The invention discloses a Ce-doped CoP / NiCoP-coated NM self-supporting structure electrode and a preparation method and application thereof, the electrode takes a pretreated nickel net as a conductive substrate, a two-step method combining pulse electrodeposition and constant potential deposition is adopted, a compact NiCoP bottom layer and a Ce-doped CoP outer layer are constructed in sequence, and a CoP / NiCoP heterojunction structure with a three-dimensional coralline open morphology is formed. The method is mild in process, green, simple and convenient, and a traditional high-temperature phosphating step is abandoned. The prepared self-supporting electrode combines the charge regulation advantage of a heterojunction interface, the Ce-doped electronic structure optimization effect and the mass transfer advantage of a three-dimensional porous structure, so that the self-supporting electrode has extremely high hydrogen evolution catalytic activity, strong bonding force with a substrate and excellent long-period operation stability.

The invention discloses a beta-type titanium alloy microstructure phase change prediction method and system, and the method comprises the steps: obtaining the composition proportion information of a to-be-predicted beta-type titanium alloy sample, and obtaining corresponding electronic structure parameters, lattice distortion parameters, thermodynamic parameters and other physical characteristic data based on the analysis; and inputting the physical characteristic data into a constructed phase change prediction model to obtain a phase change prediction result which is used for guiding and adjusting the composition proportion of the titanium alloy. Wherein the phase change prediction model constructs an initial prediction model through a machine learning mechanism fusing uncertainty quantization, robust mode recognition and decision boundary learning, adopts a layered five-fold cross validation strategy for training, and determines an integrated weight based on prediction accuracy and diversity indexes of each mechanism on a validation set; and finally carrying out weighted integration to obtain a high-precision prediction model. According to the method, the accuracy and reliability of phase change prediction of the beta-type titanium alloy are effectively improved.

The invention discloses an organic solar cell screening method, system and device based on multi-scale simulation, and belongs to the technical field of solar cells. The method comprises the following steps: firstly, analyzing the electronic structure characteristics of an acceptor material, and obtaining the microstructure of a blending system through molecular dynamics simulation; then, interface contact molecule pairs are extracted and subjected to clustering analysis, and comprehensive evaluation parameters are calculated in combination with the accumulation proportion and the charge transfer capacity coefficient; and finally, synthesizing the electronic structure, value and interface interaction to screen the material. According to the method, an evaluation system from molecular intrinsic properties to microtopography to macroscopic properties is established, the energy level asynchronous decline law and multichannel electron transmission characteristics are used as screening standards, the limitation of single-scale simulation is effectively overcome, and accurate prediction and efficient screening of photoelectric properties of organic solar cell materials are achieved.

A microelectronic structure that includes a nanosheet FET located on a substrate where the nanosheet FET includes a source / drain. A frontside source / drain contact located on a frontside surface of the source / drain. A deep via located adjacent to the frontside source / drain contact, where the frontside source / drain contact is connected to the deep via. The deep via extends downwards to a backside region of the nanosheet FET. A deep via extension is located on a backside surface of the deep via, where the deep via extension is wider than the backside surface of the deep via.

The invention relates to a regulation and control method and application of Skyrmion in a Pd / Co multilayer film, and the regulation and control method comprises the following steps: preparing a Pd / [Co / Pd] x film on a substrate, x being any integer from 1 to 5; the prepared Pd / [Co / Pd] x film is completely overturned under a 100Oe magnetic field, a single magnetic domain is displayed, then mixed gas of hydrogen and inert gas is introduced, the hydrogen concentration in the mixed gas is gradually increased along with time, and the skyrmion in the film gradually appears and tends to be saturated; and hydrogen supply is stopped, the thin film is placed in air for standing, and the thin film magnetic domain structure recovers to the initial state. The invention also provides an application of the regulation and control method in a high-density nonvolatile memory. Compared with the prior art, by using the reversible diffusion behavior of hydrogen and the modulation effect of an interface electronic structure, the regulation and control range of the skyrmion is widened, the spatial resolution and the operation flexibility are also remarkably improved, and a brand new feasible way is provided for realizing a low-power-consumption and high-stability spin electronic device.

The invention relates to the technical field of electric field sensors, in particular to an electric field sensor gain increasing method based on nitride quantum dots. The method comprises the following steps: firstly, constructing a nitride and graphene heterojunction model by utilizing a first principle, calculating quantum capacitance, and screening out optimal quality structure configuration; preparing a sensor according to the configuration and the initial process parameters, and obtaining the actual measurement sensitivity in the simulated electric field; further constructing an optimization model taking the quantum dot size and the dielectric layer thickness as input and the sensitivity as a target, calculating a parameter gradient by utilizing a gradient ascending method, and outputting a correction value; and finally, carrying out closed-loop iteration of preparation, testing, calculation and adjustment until the objective function is converged, and outputting final process parameters. According to the invention, collaborative optimization of microcosmic electronic structure screening and macroscopic process parameters is realized, and the detection sensitivity and the signal-to-noise ratio of the electric field sensor are remarkably improved.

The invention relates to a low-fault-energy micro-twin synergistic deformation cobalt-based alloy and a preparation method thereof, and belongs to the field of cobalt-based high-temperature alloys. According to the alloy, on the basis of Co-Al-W, Ti and Ta which are smaller than or equal to 4 wt% are added according to calculation of a first principle, and the stacking fault energy is controlled to be-95 mJ / m < 2 > to-89 mJ / m < 2 > (0K). Aiming at the defect of insufficient high-temperature plasticity of the gamma '-phase strengthened cobalt-based alloy, an electronic structure is accurately regulated and controlled through a first principle, intrinsic stacking fault energy is designed to reach an optimal negative value interval, a micro-twin mechanism is activated, dislocation slippage and micro-twin coordination is realized, and the problem of sudden plasticity drop caused by single deformation mechanism (dislocation slippage leading) and grain boundary weakening of a traditional alloy is solved; the high-temperature strength and the plasticity are synchronously improved.

The invention discloses a simulation modeling method and device for a nanoscale device, relates to the technical field of semiconductor modeling and simulation, and aims to solve the problem that efficiency and precision cannot be considered in nanoscale device modeling and simulation in the prior art. The method comprises the steps that key material parameters are extracted from electronic structure basic data of a target nanoscale device, a default material parameter library in TCAD software is corrected based on the key material parameters, and a corrected material parameter library is obtained; electronic structure basic data is obtained based on a density functional theory; based on the corrected material parameter library, optimizing adjustable parameters of a ballistic transport model preset in TCAD software in combination with a transport IV curve to obtain a ballistic transport model after parameter optimization; the transportation IV curve is generated by adopting a quantum transportation method based on an unbalanced Green function in combination with key material parameters; and integrating the key material parameters with the ballistic transport model after parameter optimization, and constructing a simulation parameter library of the target nanoscale device.

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.

The invention discloses a phosphorus-doped composite photo-anode catalyst for regulating and controlling a Co3O4 / Fe2O3 electronic structure as well as a preparation method and application of the phosphorus-doped composite photo-anode catalyst, and belongs to the technical field of hydrogen production by photoelectrochemical decomposition of water. The preparation method comprises the following steps that a Fe2O3 photo-anode is immersed in a ZIF-67 precursor solution, ZIF-67 is deposited in situ, and then a Co3O4 / Fe2O3 p-n heterojunction is obtained through calcination; and finally, carrying out annealing treatment by taking sodium hypophosphite as a phosphorus source in an inert atmosphere to realize phosphorus doping of Co3O4. According to the invention, the Co3O4 / Fe2O3 p-n heterojunction photoanode derived from ZIF-67 is prepared, and the electronic structure of Co3O4 is further modulated through P doping. Wherein an embedded electric field generated by the Co3O4 / Fe2O3 p-n heterojunction effectively promotes the rapid transfer of interface charges; p doping further adjusts the electronic structure of Co3O4, so that the energy barrier of the oxygen evolution reaction (OER) rate determination step is reduced, and the OER kinetics is accelerated; the synergistic effect of p-n heterojunction and electronic structure modulation significantly improves the water oxidation activity of Fe2O3.

The invention discloses a preparation method of a nitrogen-sulfur co-doped modified layered double-oxide material, and belongs to the technical field of water treatment.The preparation method comprises the following steps that 1, a carbon felt substrate is pretreated and dried, the treated substrate is placed in a uniform solution containing Fe (NO3) 3.9 H2O and Ni (NO3) 2.6 H2O to be subjected to a hydrothermal reaction, and after the hydrothermal reaction is completed, the substrate is taken out and dried; carrying out ultrasonic treatment and washing with deionized water to obtain a NiFe-LDH precursor; and (2) drying the obtained precursor, dipping the dried precursor in an ethanol solution of ammonium persulfate, and then carrying out high-temperature carbonization treatment in an inert gas atmosphere to prepare the nitrogen-sulfur co-doped modified nickel-iron layered double-oxide material. The difference of nitrogen and sulfur in atomic radius, electronegativity and doping form enables the co-doped structure to effectively regulate and control the electronic structure of the material: nitrogen doping improves conductivity, and sulfur doping promotes exposure and stability of active sites. The co-doping synergistically optimizes the electronic structure and catalytic activity of the material, so that the material has excellent capacitive deionization removal performance and electrocatalytic activity at the same time.

According to the portable in-situ slurry specific gravity detection system and the using method thereof, a lower mechanical structure of the detection system can directly measure slurry of a fixed volume at a time, secondary canning is not needed, and personal errors caused by multiple times of operation are avoided. And meanwhile, the mud in the middle and lower parts of the mixing tank can be measured, so that the result is representative. The upper electronic structure not only can calculate the current specific gravity of the mud, but also can calculate the amount of clean water or dry mud or wet mud which is still required for reaching the target specific gravity of the mud under the condition that parameters (the specific gravity of the dry mud and the moisture content of the wet mud) are fully given, so that the mud preparation time is greatly shortened.

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.

This invention relates to the fields of organic synthesis and organic electronics, particularly to cyanobutadiene derivatives and their preparation methods and applications, and polymer semiconductor materials and their preparation methods and applications. The cyanobutadiene derivatives have the following general structural formula (1) or (2): This invention develops a series of cyanobutadiene derivative-based electron-deficient building blocks with simple structures, strong electron-withdrawing capabilities, and easy synthesis. These electron-deficient building blocks can be used as acceptor units in the development of organic photovoltaic, organic thermoelectric, and organic field-effect transistor materials.

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.

A method for attaching and detaching electronics structures during integrated circuit manufacturing is disclosed. A stack is formed including a carrier and an electronics structure. Between the carrier and electronics structure, a broadband absorber layer is provided. The broadband absorber layer includes broadband absorber material and polymer. A layer of ultraviolet (UV) light curable adhesive is also provided between the carrier and the electronics structure. UV light is directed through the carrier in order to cure the UV curable adhesive. The electronics structure can be processed while secured to the carrier. The electronics structure is removable from the carrier by transmitting a light pulse from a flashlamp through the carrier to heat the broadband absorber layer. The heat can decompose the polymer to permit removal of the electronics structure from the carrier.

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.

Disclosed in the present application are a doped phosphate-based positive electrode material, and a preparation method therefor and the use thereof. The doped phosphate-based positive electrode material comprises a phosphate-based active material and a doping metal element, which is doped in the crystal structure of the phosphate-based active material. Under a pressure of 100-500 MPa, the doped phosphate-based positive electrode material has a maximum particle deformation quantity of less than 50% and a reversible particle deformation quantity of less than 10%. By doping the metal element in the crystal structure of the phosphate-based active material, the structure of the doped phosphate-based positive electrode material is optimized, the structural stability of the doped phosphate-based positive electrode material is improved, the compression modulus of the positive electrode material is improved, and the chemical components and electronic structure of the surface of the positive electrode material can also be changed, such that the doped phosphate-based positive electrode material has the characteristics of a relatively high ionic conductivity, electronic conductivity, gram volume, cycling stability, etc.

Methods and corresponding structures for fabricating an integrated electronics structure are provided. A temporary stack is provided that includes a carrier body, a bonding layer, and an electronics structure base that is crystallographically grown on the bonding layer. An electronics structure is built on the electronics structure base, defining an integrated electronics structure that includes the electronics structure base and the electronics structure. A pulse of light is used to weaken the bonding layer, and the integrated electronics structure is separated from the carrier body.

The invention discloses a noble metal doped transition metal oxide electrocatalyst and a preparation method and application thereof, and belongs to the field of electrocatalysts.The noble metal doped transition metal oxide electrocatalyst is obtained by taking a metal organic framework (MOF) as a self-sacrifice template through step-by-step doping and a controllable pyrolysis process. Noble metal atoms are uniformly dispersed in transition metal oxide crystal lattices, the electronic structure of the material is effectively regulated and controlled, and the conductivity and the number of active sites of the material are improved. According to the method, the catalytic performance of the transition metal oxide serving as the electrocatalyst is effectively improved, the preparation process is simple, the designed reaction condition is mild, the dosage of precious metal is remarkably reduced, and remarkable technical advancement and industrial application value are embodied.

The invention relates to the field of hydrogen energy separation and purification, in particular to a V90Ni10 alloy hydrogen separation membrane and a preparation method and application thereof. The alloy comprises, by atomic percent, 87-90 at% of V, 10-13 at% of Ni and less than or equal to 0.5 at% of impurities, and the whole alloy is of a single-phase body-centered cubic BCC-(V) solid solution structure. The Ni element forms a uniform replacement solid solution in a V matrix, and hydrogen solubility is reduced through lattice distortion and an electronic structure regulation effect, so that hydrogen embrittlement is effectively inhibited. The alloy film has no hydrogen embrittlement failure within the range of 523-673 K, the hydrogen permeability reaches 2.4 * 10 <-9 > mol m <-1 > s <-1 > Pa <-0.5 > or above at 623 K, and meanwhile, the alloy film has good mechanical properties and corrosion resistance. The invention further provides a preparation method comprising vacuum arc melting and Pd catalyst layer deposition. The material has high hydrogen permeability, excellent hydrogen brittleness resistance and low cost, and can be used for separation and purification of industrial high-purity hydrogen.

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.

The application provides a luminescent material containing a cyclobutadiene structure, a preparation method and application, and relates to the technical field of organic electroluminescent materials.The luminescent material containing a cyclobutadiene provided by the application is fused to a binary nitrogen-containing fused heterocyclic skeleton by using anti-aromatic cyclobutadiene, the anti-aromatic special electronic structure and high ring tension of the anti-aromatic cyclobutadiene are utilized to inhibit excited state vibration relaxation and realize narrow-band luminescence.By introducing a steric hindrance effect group, the aggregation-induced fluorescence quenching phenomenon between luminescent mother nuclei is weakened, and the fluorescence quantum yield is improved.Different from the current mainstream multiple resonance mechanism, the narrow-spectrum luminescent molecule design provided by the application does not need to depend on the construction of B / N-hetero-fused rings, and the molecular structure can be simplified to realize full-color super-narrow-band luminescence.The application is applied to an organic electroluminescent device, and can realize an electroluminescent spectrum with a super-narrow full width at half maximum and high device efficiency, and provides a better solution for super-high-definition organic light-emitting diode display technology.

The invention provides an LET microscopic confirmation method and device, electronic equipment and a storage medium, and relates to the technical field of semiconductor data processing, and the method comprises the steps: setting initial conditions of a semiconductor material and charged particles; simulating the movement of the charged particles in the semiconductor material based on a time-dependent density functional theory to obtain a simulation result; and determining the LET according to the simulation result. The accurate setting of the initial condition provides a reliable input basis for the simulation process, and the TDDFT-based simulation process can truly restore the interaction mechanism of the charged particles and the semiconductor material from the microscopic level, thereby avoiding the defect of lack of electronic structure information in the calculation of the traditional empirical formula. And LET is determined through directional analysis of a simulation result, so that the accuracy and scientificity of LET calculation are remarkably improved, and powerful theoretical support is provided for engineering application such as radiation hardening design of semiconductor devices and research and development of radiation protection materials.

A kind of metastable phase rare earth nickel-based oxide hydrogen-induced electronic phase transition dynamics regulation method belongs to material science and electronic information field.Specific metal electrode is contacted with rare earth nickel-based oxide material with controllable shape, and is placed in acidic chemical environment, based on the difference between the work function of metal and rare earth nickel-based oxide material, transfer of hydrogen ion in chemical environment is driven, to realize the electronic configuration of rare earth nickel-based oxide material by controllable rate from the transition of three-valence nickel dominated delocalized electronic structure to divalent nickel dominated localized electronic structure, and trigger the increase of material resistivity at controllable rate;When specific metal electrode is contacted with rare earth nickel-based oxide material with controllable shape, and is placed in alkaline chemical environment, it will trigger the sharp decrease of material resistivity.The present application has high safety, low cost and energy saving;It can accurately control the degree and rate of hydrogen-induced phase transition to realize the detection of different acid-base concentration chemical environment.

The invention relates to the technical field of photocatalytic materials, in particular to a covalent organic framework material as well as a preparation method and application thereof. The covalent organic framework material has a repeating unit with a structure as shown in a formula I. A covalent organic framework material based on a benzothiadiazole (BT) core is modified through an electron donating group-OCH3, a non-uniform p-pi conjugated system is further constructed through the synergistic effect of-F and-OCH3, the electronic structure of the COF material is accurately regulated and controlled, a built-in electric field is enhanced, exciton binding energy is reduced, and the shallow trap life is prolonged; according to the preparation method, the formation of deep electron traps and charge recombination are effectively inhibited, the photocatalytic performance is improved, a novel material with enhanced performance is provided for repairing a radioactive pollution environment, and uranium (VI) reduction can be efficiently catalyzed under an illumination condition.

The application discloses a method for high-throughput calculation of electronic structures of different temperatures of semi-Hasler materials. The calculation is mainly based on a MatHub-3d database. There are 274 semi-Hasler materials in the database. First, the structures of the 274 materials are optimized, and then the electronic structures and phonon spectra are calculated, and 109 stable semiconductor structures with no virtual frequency and a band gap greater than 0.1 eV are screened. Then, the electronic structures at 11 temperatures from 0 to 1000K are calculated by applying Allen-Heine-Cardona (AHC) theory. The method can improve the efficiency by high-throughput calculation, achieve the purpose of quickly calculating the target material system, and provide a theoretical reference for the design of photoelectric and thermoelectric materials.

The invention provides a comprehensive molecular simulation optimization method for DMMP and derivatives thereof. The method comprises the following steps: S1, constructing an initial three-dimensional model of DMMP parent molecules and structural variants thereof; s2, performing conformation search on molecules of the component S1 to obtain a low-energy conformation; s3, aiming at the low-energy conformation in the S2, geometric structure optimization is carried out based on a density functional theory, and the stability of the optimized structure is verified through frequency calculation; s4, carrying out electronic structure analysis on the optimized structure passing the stability verification; s5, performing spectrum prediction on the optimized structure passing the stability verification; and S6, based on the results of S4 and S5, predicting the prospect of the structural variant as the flame retardant. According to the method, a reliable theoretical research idea is provided for researching a novel efficient flame retardant and designing a molecular structure by systematically researching the influence of the structural change on the physicochemical properties and flame-retardant efficiency of molecules.

The invention relates to an apparatus for generating a property associated with a chemical product. A representation providing unit provides a molecular structure representation, and a division unit divides the molecular structure representation into two or more sub-representations based on geometric division and / or electronic division. A solution determination unit causes the quantum computer to generate a solution of the sub-representations, and causes the classical computer to generate solutions of the remaining sub-representations. An intermediate characteristic calculation unit generates an intermediate characteristic, which is an electronic characteristic of the electronic structure, by combining the solutions of these sub-representations. The generation unit generates a characteristic based on the intermediate characteristic.

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.