12 results about "Molecular energy level" patented technology

The invention discloses a method and system for determining the reaction activity of material molecules based on quantum computing, and relates to the technical field of material performance analysis based on quantum computing, and the method comprises the following steps: generating a secondary quantization molecular Hamiltonian based on a target material molecular structure; traversing non-zero coefficient excitation terms in the molecular Hamiltonian, and screening an excitation operator conforming to the symmetry of a molecular point group as a target excitation operator; generating symmetric unitary coupling cluster single-double excitation simulation according to the target excitation operator; constructing a quantum circuit based on the configuration; and determining the reaction activity of the target material molecule by using the quantum circuit. According to the method, traditional manual symmetry analysis is avoided, professional knowledge is not needed, and the operation process is simplified. The method is systematized, easy to program and implement, high in universality and capable of being automatically expanded to any molecule, the design cost is remarkably reduced, and the molecular energy level solving efficiency is improved.

The invention belongs to the technical field of surface enhanced Raman scattering (SERS) detection, and relates to an electrochemical Raman SERS substrate and a trace substance selective detection method. The electrochemical Raman SERS substrate comprises a bottom layer and a surface layer, the bottom layer is a conductive substrate, and the surface layer is a semiconductor oxide film. Taking an electrochemical Raman SERS substrate as a working electrode, immersing the working electrode into the detection liquid A to construct a three-electrode system, and carrying out laser Raman spectrum detection by utilizing a Raman spectrometer and an electrochemical workstation; the detection solution A comprises a target detection substance and an electrolyte solution. According to the technical scheme provided by the invention, electrochemical cycle regulation and control of semiconductor band gaps is matched and combined with molecular HOMO-LUMO energy levels, so that precise recognition of a single component in a mixture can be realized; according to the technical scheme, the regulation and control flexibility is high, and multi-component detection can be completed without replacing the substrate. The trace substance selective detection method is wide in applicability, simple, convenient and efficient to operate, free of complex pretreatment and suitable for on-site rapid screening.

The invention provides a conjugated polymer containing a phenanthroimidazole group as well as a preparation method and application of the conjugated polymer. A light-emitting unit phenanthroimidazole group is introduced into a conjugated main chain of a conjugated polymer donor unit, so that the molecular energy level of the polymer is effectively adjusted, the polymer has high fluorescence quantum yield and electroluminescence efficiency, non-radiation energy loss is effectively reduced, the photoelectric conversion efficiency and open-circuit voltage of a device are further improved, and the photoelectric conversion efficiency and the open-circuit voltage of the device are improved. And the material can be widely applied to photoelectric conversion, field effect devices and the like.

This application discloses a solar cell, a photovoltaic device, an electrical appliance, and a power generation device. The solar cell includes at least a first light-absorbing layer and a hole transport layer, wherein the hole transport layer comprises polythiophene derivative molecules. The polythiophene derivative molecules possess good molecular arrangement and hole transport capability. The ester groups in the polythiophene derivative molecules can modulate the HOMO energy levels of the material without disrupting the molecular arrangement of the polythiophene derivative itself, thereby better matching the molecular energy levels of the hole transport layer and the first light-absorbing layer, thus improving the photoelectric conversion efficiency of the solar cell.

The invention relates to the technical field of organic synthesis and the technical field of fine chemical engineering, in particular to an eight-membered ring parallel diisoindole heterocyclic hydrazone boron aza fused ring compound as well as a preparation method and application thereof. The structure of the eight-membered ring parallel diisoindole heterocyclic hydrazone boron aza fused ring compound is as shown in a formula (I). Wherein Ar is nitrogen-containing heterocyclic aryl, and R is selected from one of aryl, heterocyclic aryl and alkyl. According to the octatomic ring parallel diisoindole heterocyclic hydrazone boron nitrogen heterocyclic fused ring compound, the solubility, the molecular energy level and the photo-physicochemical properties of the compound are respectively regulated and controlled by regulating and controlling substituent groups on boron of a molecular skeleton, peripheral heteroatoms and fused ring modification, and a series of novel boron nitrogen full fused ring molecules are constructed. Meanwhile, the preparation method of the octatomic-ring parallel diisoindole heterocyclic hydrazone boron aza fused ring compound is simple and convenient, the reaction condition is mild, the raw materials are easy to obtain, the compound is easy to amplify for industrial preparation, and the compound has a wide application prospect.

The invention relates to the technical field of organic light-emitting materials, in particular to an organic light-emitting compound based on a truxene three-way bridge and application of the organic light-emitting compound. The organic light-emitting compounds provided by the invention are divided into two types: in the first type, common OLED substituents such as carbazole, thiophene, anthracene, fluorene and the like are introduced into active sites of a truxene three-way bridge, and molecular energy levels, light-emitting wavelengths and charge transfer performance are regulated and controlled through different substituents, so that the emission efficiency and stability of a device are improved; the second type is characterized in that a multi-resonance thermally activated delayed fluorescence (MR-TADF) mother nucleus, such as DOBNA, DABNA, NOBN, DiKTa or BNB and other boron / nitrogen-containing multi-resonance aromatic compounds, is introduced in three directions of truxene as bridges so as to form a light-emitting molecule with a three-dimensional star-shaped symmetrical structure, and the compound can maintain the advantages of MR-TADF narrow-band emission and high exciton utilization rate, and can be used as a light-emitting material for a light-emitting device. Meanwhile, the intermolecular aggregation quenching phenomenon is reduced, and the color purity and stability of the device are improved. Compared with the prior art, diversified modification and spatial dispersion arrangement of light-emitting molecules are realized by utilizing a truxene rigid three-way bridge, and the organic light-emitting material has structural stability and light-emitting property adjustability, is suitable for the fields of OLED display and solid-state illumination, and has a wide application prospect.

The application provides a frequency stabilizing device based on combination of an F-P cavity and a reference cell, wherein atomic and molecular gas is filled in a traditional F-P cavity, a feedback signal is applied to the F-P cavity length by using a saturated absorption frequency stabilizing technology, the cavity length is locked on an atomic and molecular energy level transition frequency, disturbance of the cavity length caused by the environment is overcome, and the F-P cavity with the locked cavity length is applied to PDH frequency stabilization of a laser. The device has compact structure, can consider short-term frequency stability of the PDH frequency stabilization and long-term frequency stability of the saturated absorption frequency stabilization, and improves environmental adaptability of the frequency stabilized laser.

The invention belongs to the technical field of perovskite solar cells, and particularly relates to a self-assembled monomolecular layer material based on carbazole derivatives and a preparation method and application thereof. An aromatic ring is additionally introduced to a carbazole molecular skeleton to construct a functional molecular substrate with an asymmetric planar configuration, so that the molecular dipole moment is enhanced, and ordered accumulation among molecules is promoted. Meanwhile, due to the introduction of different aromatic ring groups, the molecular energy level can be effectively optimized, the solubility and film-forming quality of the material can be improved, and the interface contact characteristic of a device can be regulated and controlled, so that the interface hole transport and extraction efficiency can be improved. The perovskite solar cell based on the self-assembled monomolecular layer achieves photoelectric conversion efficiency exceeding 26%, and shows excellent long-term operation stability. The research provides an innovative interface material design strategy for developing an efficient and stable perovskite solar cell, and has an important application prospect.

The invention relates to the field of photoelectric materials, in particular to a boron-containing compound and application thereof. The boron-containing compound has a pi conjugated polyaromatic skeleton structure of B-N, B-Bi and B-P heteroatom pairs, and is combined with a substituent group with adjustable electrical property to realize accurate regulation and control on molecular energy level, electron distribution and spectral response, so that an anti-blue-light functional material with high absorptivity, narrow peak width at half maximum and high optical transparency in a wave band of 400-450 nm is obtained.

The application belongs to the technical field of organic electroluminescence, and particularly relates to a chiral indolocarbazole light-emitting material, an organic electroluminescent device and application. The chiral indolocarbazole light-emitting material introduces [2.2] paracyclophane into a traditional indolocarbazole skeleton in a central fused conjugated form, and the spatial conjugation effect of the molecular center can effectively adjust the indolocarbazole molecular energy level and the excited state, so that the electron delocalization can be realized without increasing the traditional planar conjugated length, the emission spectrum is red-shifted, and the chiral indolocarbazole light-emitting material can be used as a light-emitting layer in a circularly polarized organic light-emitting diode.

The invention provides a method for designing a high-voltage positive electrode material through molecular energy track regulation and control, a covalent organic framework material, a battery positive electrode, a preparation method of the battery positive electrode and an aqueous zinc-organic battery, and belongs to the technical field of chemical power sources. An organic donor / acceptor molecule with the lowest molecular energy level is obtained through density functional theory simulation evaluation and comparison, and then the organic donor molecule and the organic acceptor molecule react to obtain the covalent organic framework material. Then weighing a covalent organic framework material, a conductive agent and an adhesive, adding ethanol, uniformly grinding to obtain slurry, coating a current collector with the slurry, drying to obtain a battery positive electrode, and finally assembling the battery positive electrode with a zinc foil negative electrode, an electrolyte and a battery shell to prepare the aqueous zinc-organic battery. As the used covalent organic framework material has low molecular energy level, highly conjugated porous planar configuration and high-density active sites, the prepared battery shows high discharge voltage, high energy density and excellent cycle stability.

Disclosed are a ternary polymer donor material, a preparation method and application thereof. The ternary polymer donor material is prepared by Still cross-coupling reaction of chlorinated thiophene (BDT-2Cl), fluorinated thiophene (BDT-2F) and brominated thiophene (BDT-2Br). Terpolymer synthesized in the application is a ternary polymeric donor material based on synergistic effect of fluorine (F) and chlorine (Cl), molecular energy levels of the ternary polymeric donor material are effectively adjusted by controlling contents of the BDT-2Cl, thereby showing graded voltage change, and a balance between driving force and energy loss is achieved through the synergistic effect of the F and the Cl.