36 results about "Molecular orbital" patented technology

The invention provides a light-emitting auxiliary material and a preparation method and application thereof, and belongs to the technical field of light-emitting materials, the structural formula of the light-emitting auxiliary material is shown in the general formula I. The light-emitting auxiliary material takes 9, 9-phenylalkyl fluorene as a parent nucleus, aryl and arylamine groups are connected to the two sides of fluorene of the 9, 9-phenylalkyl fluorene respectively, 9-phenylalkyl fluorene has relatively high glass transition temperature and quantum fluorescence efficiency, the stability and luminous efficiency of the compound can be effectively improved, the energy levels of the highest occupied molecular orbital and the lowest unoccupied molecular orbital can be flexibly adjusted by introducing an electron-donating group arylamine, and the energy barrier of hole injection can be effectively reduced; meanwhile, the other side is connected with an aryl group, so that a conjugated system can be effectively extended, a fluorescence quenching phenomenon caused by intermolecular pi-pi accumulation and excessive molecular aggregation is reduced, the service life of an OLED (Organic Light Emitting Diode) device can be effectively prolonged, the luminous efficiency of the OLED device can be effectively improved, and the driving voltage can be reduced by utilizing the light-emitting auxiliary material.

The invention discloses a boron-containing polycyclic compound and an organic photoelectric element containing the same, and belongs to the field of organic photoelectricity. The boron-containing polycyclic compound has a structure as shown in a formula (1) or a formula (2). According to the compound, a boron-containing skeleton and a carbazole derivative are fused through intramolecular conjugation expansion, and a novel rigid unit is constructed. The conjugated fusion not only integrates the electron transport capability of a boron-containing skeleton and the hole transport characteristic and high triplet state energy level of carbazole, but also effectively increases the orbital delocalization range and significantly reduces the singlet state-triplet state energy level difference (delta EST) by reconstructing the distribution of a front line molecular orbital, thereby enhancing the reverse intersystem crossing rate (kRISC) of the compound, and enhancing the efficiency of the compound. And the utilization efficiency of triplet excitons is obviously promoted. When the material is used as a host material to be applied to an organic light-emitting diode, efficient and directional transfer of energy to an object can be ensured, the efficiency of a device is improved, the stability of the device is improved, and the material has a good commercialization prospect.

An organic EL device includes an emitting region and a first anode side organic layer. The first anode side organic layer contains a first material. The emitting region includes a first emitting layer containing first and second host materials and a second emitting layer containing a third host material. Energy levels of highest occupied molecular orbitals of the first material, the first host material, and the second host material HOMO(HT1), HOMO(H1), and HOMO(H2) satisfy a relationship of a numerical formula (Numerical Formula A1) below, and triplet energies of the first host material, the second host material, and the third host material T1(H1), T1(H2), and T1(H3) satisfy relationships of numerical formulae (Numerical Formula A2 and Numerical Formula A3) below,HOMO⁡(HT⁢1)>HOMO⁡(H⁢2)>H⁢O⁢M⁢O⁡(H⁢1)(Numerical⁢ Formula⁢ A⁢1)T1(H⁢1)>T1(H⁢3)(Numerical⁢ Formula⁢ A⁢2)T1(H⁢2)>T1(H⁢3).(Numerical⁢ Formula⁢ A⁢3)

A kind of boron-containing thermally activated delayed fluorescence material and its application belong to electroluminescent material technical field.The present application relates to organic electroluminescent technical field.In the material, boron-nitrogen resonance skeleton is integrated with donor-acceptor unit in molecular design, boron-nitrogen resonance skeleton is used as electron acceptor unit, and strong electron donor unit is connected by reasonable space and electronic structure, and unique synergistic effect is generated.The material can accurately control the distribution and overlap degree of highest occupied molecular orbital and lowest unoccupied molecular orbital, promote efficient reverse intersystem crossing (RISC), and effectively inhibit the molecular structure relaxation when electron transition, so as to realize narrow-band emission.In the prepared OLED device, narrow-band emission and high external quantum efficiency are realized at the same time.This kind of material has broad application prospect in next-generation high-definition display and lighting devices.

The invention discloses a condensed ring compound containing a boron-nitrogen covalent bond and an organic electroluminescent device thereof, the organic compound has a structure as shown in a general formula I, and a highest occupied molecular orbital (HOMO) and a lowest unoccupied molecular orbital (LUMO) are induced to be positioned on different atoms through a multiple resonance effect, so that the bonding / anti-bonding characteristic between the atoms is weakened. According to the invention, the change of electron density between atoms generated by radiative transition from the lowest excited state to the ground state is greatly reduced, so that the telescopic vibration is reduced, and narrow spectrum emission is effectively realized.

A display apparatus includes a substrate, a first electrode on the substrate, a second electrode on the first electrode, an emission layer between the first electrode and the second electrode, and a hole transport layer located between the first electrode and the emission layer, and including a first mixed layer in which a first material and a second material different from the first material are mixed with each other, wherein an absolute value of a difference between a Highest Occupied Molecular Orbital (HOMO) energy level of the first material and a HOMO energy level of the second material is about 0.3 eV or less.

The application discloses a research method for interaction between a new pollutant and DNA, and the method comprises the following steps: using a DFT method in quantum chemistry calculation software to optimize the molecular structure of the new pollutant and deoxy nucleoside; using Multiwfn software to obtain the contribution of each atom to a molecular orbital and atomic charge distribution; finding an electrophilic site of the new pollutant and a nucleophilic site of the deoxy nucleoside; using molecular docking software to perform docking calculation on the new pollutant and a double-stranded DNA fragment and search for an optimal combination position; using a UV-Vis ultraviolet spectrophotometer to perform ultraviolet spectrum titration on the interaction between the new pollutant and the double-stranded DNA; using a super high performance liquid chromatography-mass spectrometry method to perform gradient elution, detecting the deoxy nucleoside through a multiple reaction detection method, calculating a reaction rate, and identifying a deoxyribose unit prone to adduct reaction with the new pollutant; and analyzing the detection result.

The invention discloses a boron-containing thermal activation delayed fluorescent material and application thereof, and belongs to the technical field of electroluminescent materials. The invention relates to the technical field of organic electroluminescence. In the material, a boron-nitrogen resonance skeleton and a donor-acceptor unit are subjected to integrated molecular design, and the boron-nitrogen resonance skeleton is used as an electron acceptor unit and is connected with a strong electron donor unit through a reasonable space and an electron structure to generate a unique synergistic effect. The material can accurately regulate and control the distribution and overlapping degree of the highest occupied molecular orbital and the lowest unoccupied molecular orbital, promotes efficient reverse intersystem crossing (RISC), and effectively inhibits molecular structure relaxation during electron transition, thereby realizing narrow-band emission. And narrow-band emission and high external quantum efficiency can be simultaneously realized in the prepared OLED device. The material has a wide application prospect in next-generation high-definition display and illumination devices.

A light emitting device in which: a) an absolute value of a lowest unoccupied molecular orbital (LUMO) energy level of a first electron transporting compound (ET-1) is smaller than an absolute value of a LUMO energy level of a host compound (H-1), b) an absolute value of a LUMO energy level of a second electron transporting compound (ET-2) is smaller than an absolute value of a LUMO energy level of a third electron transporting compound (ET-3), c) and an absolute value of a LUMO energy level of the second electron transporting compound (ET-2) is smaller than an absolute value of a LUMO energy level of the first electron transporting compound (ET-1).

The application belongs to the technical field of organic electroluminescent materials, and provides an iridium metal heterocyclic phosphorescent doped material and an organic electroluminescent device, wherein the doped material has a compound general formula with a structure shown in formula I, a quinoline and a naphthalene ring are connected through silane or germane to form a silicon or germanium six-membered heterocyclic structure, then reacted with an iridium metal and a diketone monomer to obtain an iridium metal heterocyclic phosphorescent organic luminescent material. The heteroatom silicon or germanium in the material can adjust the molecular orbital HOMO and LUMO energy levels, meanwhile, the polarity of the heteroatom promotes electron migration, reduces the interface potential barrier and the electron injection barrier, reduces the carrier injection loss, and improves the carrier mobility, thereby reducing the driving voltage and improving the external quantum efficiency of the device. In addition, the silicon or germanium heterocycle has good rigidity, so that the overall stability of the structure is enhanced, and the rigid structure can prolong the service life of the device.

The goal is to automate the determination of the active space, which is useful for quantum chemical calculations. [Solution] The active space determination program obtains occupancy data, which includes data showing the time-series changes in the number of electrons occupied in each of multiple molecular orbitals. Using the occupancy data as input, the program calculates the solution to a mathematical optimization model formulated with constraints that keep the sum of the number of electrons occupied in multiple molecular orbitals constant, and an objective function that gives a relatively higher evaluation to combinations of molecular orbitals whose time-series changes in the number of electrons occupied are negatively correlated with combinations whose time-series changes in the number of electrons occupied when selecting a subset from multiple molecular orbitals to be used in quantum chemical calculations, compared to combinations whose time-series changes in the number of electrons occupied are positively correlated. The program then has the computer execute the calculation and output the result.

Provided is an electrophotographic photosensitive member including a support, a charge-generating layer, a first hole-transporting layer, and a second hole-transporting layer, wherein the second hole-transporting layer contains a hole-transportable compound represented by the formula (1) (mass: W1, energy value of the highest occupied molecular orbital: CTM1HOMO), and a hole-transportable compound represented by the formula (2) (mass: W2) and / or a hole-transportable compound represented by the formula (3) (mass: W3) (energy value of the highest occupied molecular orbital: CTM2HOMO), wherein a value calculated from the expression (I) is from 0.05% by mass to 5.0% by mass, and wherein the expression (II) is satisfied: (W2+W3) / (W1+W2+W3)×100 (% by mass) . . . Expression (I); and 0.05 (eV)≤|CTM2HOMO|−|CTM1HOMO|≤0.30 (eV) . . . (II).

According to the glycine derivative-doped hole transport layer and the preparation and application methods thereof, amino groups (-NH2) in glycine salt can interact with polar groups of Me-4PACz, dispersion of Me-4PACz in a solution and on the surface of nickel oxide is assisted, and meanwhile, benzene rings contained on the selected derivative can contribute to electron conduction of the hole transport layer, so that the hole transport layer has a good hole transport effect on the surface of nickel oxide. Meanwhile, the halogen substituent group can change the work function of the hole transport layer substrate, forms the highest occupied molecular orbital (HOMO) energy level for matching the broadband gap perovskite, reduces the non-radiative recombination of the hole transport layer / perovskite interface, improves the stability of the lower interface of the perovskite active layer, and improves the photoelectric conversion efficiency. The efficiency and the stability of the wide-band gap perovskite solar cell prepared by using the hole transport layer material are remarkably improved.

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 hole transport layer doped with a glycine derivative and a preparation and application method thereof. The amino group (-NH2) in the glycine salt can interact with the polar group of Me-4PACz, helping the dispersion of Me-4PACz in a solution and on a nickel oxide surface. The benzene ring contained on the selected derivative can help the electron conduction of the hole transport layer, and the halogen substituent group can change the work function of the hole transport layer, form a highest occupied molecular orbital (HOMO) energy level matched with a wide-bandgap perovskite, reduce the non-radiative recombination of a hole transport layer / perovskite interface, improve the stability of a lower interface of a perovskite active layer, and significantly improve the efficiency and stability of a wide-bandgap perovskite solar cell prepared by applying the hole transport layer material.

One embodiment of the present invention relates to a light-emitting device comprising a first electrode disposed on a main surface of an element substrate, an insulating layer having an opening, an organic layer including a light-emitting layer, and a second electrode, wherein: the highest occupied molecular orbital (HOMO) level of a first compound in the organic layer is higher than the HOMO level of a second compound in the organic layer; the organic layer includes a first region in contact with the first electrode in the opening, and a second region disposed on an inclined part; and the concentration of the first compound in the first region is higher than the concentration of the first compound in the second region.

The invention discloses a host material, a double-host organic electroluminescent material and a preparation method and application thereof, and relates to the technical field of organic electroluminescent materials. According to the main body material provided by the invention, after the condensation positions of benzene (naphthalene), thianthrene, phenoxathiane and phenothiazine are changed, the molecular structure is changed, and the energy levels of the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the material are changed. When the material is matched with other main body materials, the potential barrier of charge injection is reduced, so that the driving voltage is reduced. According to the dual-host organic electroluminescent material provided by the invention, the first host material has faster electron mobility, higher quantum efficiency, stable rigid structure and longer service life, triplet excitons can be dispersed on two hosts by using the dual-host material, triplet-triplet annihilation can be reduced, and the quantum efficiency of the dual-host organic electroluminescent material is improved. When the two are used as the main body of the light-emitting layer, the driving voltage can be reduced, and the efficiency and the service life of the device can be improved.

Disclosed is a light-emitting element including an anode, a first functional layer over the anode, an emission layer over and in contact with the first functional layer, an electron-transporting layer over the emission layer, and a cathode over the electron-transporting layer. The first functional layer includes a first hole-transporting material and a hole-trapping material. The emission layer includes a host material, an emission material, and the hole-trapping material. Concentrations of the hole-trapping material are lower than concentrations of the first hole-transporting material and the host material in the first functional layer and the emission layer, respectively. A highest occupied molecular orbital level of the hole-trapping material is higher than a highest occupied molecular orbital level of the first hole-transporting material and a highest occupied molecular orbital level of the host material.

The invention provides a compound containing a bis-triazine structure and an organic electroluminescent device thereof, and relates to the technical field of organic electroluminescent materials. The invention aims to solve the technical problems that the electron mobility of a conventional electron transport material is relatively low, and the highest occupied molecular orbital (HOMO) energy level of a hole blocking material is relatively shallow, so that the luminous efficiency of an organic electroluminescent device is relatively low. The invention provides the compound containing the bis-triazine structure, the compound has an appropriate triplet state energy level, the electron mobility can be improved, and the compound can effectively improve the luminous efficiency and prolong the service life of the device when being used for functional layer materials such as an electron transport layer and a hole blocking layer of the organic electroluminescent device.

The application discloses a kind of quantum measurement method, system and electronic equipment of molecular orbital of material, it is related to quantum computing and quantum chemistry electronic structure calculation technical field, method includes: processing the molecular orbital of preset material obtains local molecular orbital set, constructs the topological graph corresponding to local molecular orbital set;Active track is selected based on topological graph;Integral tensor is formed by active track double-electron integral and is factorized to obtain Hamiltonian;Bit number reduction is carried out by symmetry;Operator in the reduced Hamiltonian is grouped according to simultaneous measurability;Quantum measurement is carried out to each operator set to obtain final result.The application constructs the topological graph corresponding to local molecular orbital set, factorization, bit number reduction and operator grouping synchronous measurement, improve computational efficiency, reduce resource consumption and measurement overhead.

A light emitting device and a producing method thereof, and a display device. The light emitting device includes: a plurality of light emitting areas that are arranged in an array, and non-light emitting areas between neighboring light emitting areas; the light emitting device includes an inorganic electron transporting layer, an organic electron transporting layer and a quantum-dot layer that are arranged sequentially in layer configuration, the inorganic electron transporting layer is located within the light emitting areas and the non-light emitting areas, and the organic electron transporting layer and the quantum-dot layer are located within the light emitting areas; and an absolute value of a difference between an energy value of a lowest unoccupied molecular orbital of the inorganic electron transporting layer and an energy value of a lowest unoccupied molecular orbital of the organic electron transporting layer is less than or equal to a preset value.

The application discloses a kind of quantum measurement method, system and electronic equipment of molecular orbital of material, it is related to quantum computing and quantum chemistry electronic structure calculation technical field, method includes: processing the molecular orbital of preset material obtains local molecular orbital set, constructs the topological graph corresponding to local molecular orbital set;Active track is selected based on topological graph;Integral tensor is formed by active track double-electron integral and is factorized to obtain Hamiltonian;Bit number reduction is carried out by symmetry;Operator in the reduced Hamiltonian is grouped according to simultaneous measurability;Quantum measurement is carried out to each operator set to obtain final result.The application constructs the topological graph corresponding to local molecular orbital set, factorization, bit number reduction and operator grouping synchronous measurement, improve computational efficiency, reduce resource consumption and measurement overhead.

A light emitting device in which: a) an absolute value of a lowest unoccupied molecular orbital (LUMO) energy level of a first electron transporting compound (ET-1) is smaller than an absolute value of a LUMO energy level of a host compound (H-1), b) an absolute value of a LUMO energy level of a second electron transporting compound (ET-2) is smaller than an absolute value of a LUMO energy level of a third electron transporting compound (ET-3), c) and an absolute value of a LUMO energy level of the second electron transporting compound (ET-2) is smaller than an absolute value of a LUMO energy level of the first electron transporting compound (ET-1).

An organic light-emitting device comprising: a first electrode; a second electrode; and an emission layer between the first electrode and the second electrode, wherein the emission layer comprising a first compound, a second compound, and a third compound, the first compound comprising at least one compound represented by one of Formulae 1-1 to 1-4, the second compound comprising at least one compound represented by one of Formulae 2-1 to 2-4, and the third compound includes at least one of a triphenylene group, a dibenzofuran group, a dibenzothiophene group, a fluorene group, a biscarbazole group, or any combination thereof, wherein a band gap between a highest occupied molecular orbital (HOMO) band energy level and a lowest unoccupied molecular orbital (LUMO) band energy level of the third compound is 3.3 eV or more. Formulae 1-1 to 1-4 and Formulae 2-1 to 2-4 are described herein.

Light-emitting element (150; 250; 252; 260a; 260b; 262a; 262b), comprising: a light-emitting layer (120; 130; 160; 170; 180; 190), wherein the light-emitting layer (120; 130; 160; 170; 180; 190) comprises a first organic compound (131_1; 171_1), a second organic compound (131_2; 171_2) and a guest material (122; 132; 172), where a lowest unoccupied molecular orbital level of the first organic compound (131_1; 171_1) is lower than a lowest unoccupied molecular orbital level of the second organic compound (131_2; 171_2), where a highest occupied molecular orbital level of the guest material (122; 132; 172) is higher than a highest occupied molecular orbital level of the second organic compound (131_2; 171_2), where an energy difference between a lowest unoccupied molecular orbital level of the guest material (122; 132; 172) and the highest occupied molecular orbital level of the guest material (122; 132; 172) is greater than an energy difference between the lowest unoccupied molecular orbital level of the first organic compound (131_1; 171_1) and the highest occupied molecular orbital level of the second organic compound (131_2; 171_2), where the guest material (122; 132; 172) converts triplet excitation energy into a light emission, wherein the first organic compound (131_1; 171_1) and the second organic compound (131_2; 171_2) form an exciplex, wherein a maximum peak of an emission spectrum of a mixed thin film of the first organic compound (131_1; 171_1) and the second organic compound (131_2; 171_2) has a longer wavelength than a maximum peak of an emission spectrum of a thin film of the first organic compound (131_1; 171_1) and a maximum peak of an emission spectrum of a thin film of the second organic compound (131_2; 171_2), respectively, and wherein the first organic compound (131_1; 171_1) comprises a triazine skeleton.

A display apparatus includes a substrate, a first electrode on the substrate, a second electrode on the first electrode, an emission layer between the first electrode and the second electrode, and a hole transport layer located between the first electrode and the emission layer, and including a first mixed layer in which a first material and a second material different from the first material are mixed with each other, wherein an absolute value of a difference between a Highest Occupied Molecular Orbital (HOMO) energy level of the first material and a HOMO energy level of the second material is about 0.3 eV or less.

A display device including a laminate includes a wavelength selective absorption layer containing a resin, a dye including at least one of four specific dyes A to D, and an antifading agent for a dye, and includes a gas barrier layer, and a wavelength conversion material; the laminate includes a wavelength selective absorption layer containing a resin, a dye, and an electron migration-type antifading agent in which the energy level of the highest occupied molecular orbital and the lowest unoccupied molecular orbital satisfy a specific relational expression in relation to the dye, and includes the gas barrier layer; an organic electroluminescent display device includes this laminate. The gas barrier layer contains a crystalline resin, has a layer thickness of 0.1 μm to 10 μm, has a layer oxygen permeability of 60 cc / m2·day·atm or less, and is directly arranged on at least one surface of the wavelength selective absorption layer.

Embodiments provide a light emitting device and an electronic device including the same. The light emitting device includes a first electrode, a second electrode, and an interlayer between the first electrode and the second electrode. The interlayer includes a hole transport layer, a first electron blocking layer, a second electron blocking layer, an emission layer, a hole blocking layer, and an electron transport layer, and the emission layer includes an electron transport host, a hole transport host, a first dopant, and a second dopant. Among the absolute value of the highest occupied molecular orbital (HOMO) energy level of the hole transport layer, the absolute value of the HOMO energy level of the first electron blocking layer, the absolute value of the HOMO energy level of the second electron blocking layer, and the absolute value of the HOMO energy level of the hole transport host, the absolute value of the HOMO energy level of the first electron blocking layer is the maximum.

The invention discloses an anthryl pyridine dicarboxyl self-assembly electron transport material and a photoelectric device comprising the same. Polycyclic aromatic hydrocarbon is introduced to form a large pi conjugated system to realize regulation and control of molecular dipole moment, highest occupied orbital and lowest unoccupied orbital energy levels and carrier mobility; and a pyridine dicarboxyl anchoring group is introduced to realize a self-assembly process of the electron transport material on the surfaces of the perovskite and the quantum dot material, so that the stability and efficiency of the device are improved. The material is easy to synthesize and simple to purify, is matched with energy levels of perovskite and quantum dot materials, has relatively high electron mobility, can be applied to perovskite photovoltaic devices, and can also be expanded to be applied to the fields of perovskite light-emitting diodes, quantum dot light-emitting diodes and the like.

The present disclosure provides an organic light-emitting diode structure and a display device. The electron blocking layer, the luminescent layer and the hole blocking layer in the organic light-emitting diode structure satisfy: HOMOhost−HOMOEBL≤0.3 eV, LUMOhost>LUMOHBL, and HOMOHBL−HOMOhost≥0.1 eV, wherein HOMO is the highest occupied molecular orbital, LUMO is the lowest unoccupied molecular orbital, host refers to the host material, EBL refers to the electron blocking layer, and HBL refers to the hole blocking layer.