Photoelectric property database construction method and system of solar cell material

Abstract

The invention discloses a photoelectric property database construction method and system of a solar cell material, and the method comprises the steps: firstly, calculating all photoelectric property data based on crystal structure information; then, performing post-processing on all the calculated photoelectric property data, and extracting target data; and finally, designing fields and attributes of corresponding tables on the basis of information types in the target data, constructing logical relationships among the tables, constructing a photoelectric property database entity on the basis of the tables and the logical relationships among the tables, and storing the target data in the corresponding tables of the photoelectric property database. The database construction method constructs the corresponding database for the photoelectric property data of the solar cell material, has a clear organization logic, is easy for later maintenance, is beneficial to larger-scale data integration, fills the blank of the photoelectric property database of the solar cell material, and has a wide application prospect. The method has important reference value for production guidance and scientific research in the industry.

Description

Technical Field

[0001] The invention belongs to the technical field of solar cells, and in particular relates to a method and system for constructing a photoelectric property database of solar cell materials. Background Art

[0002] With the development of technology, efficient management and planning of data materials has become an important task. Existing material databases, such as the Machine Quantum Material Database, mainly have the following functions: 1. Collect a large number of molecular structures and crystal structures, including atomic coordinate parameters in mol or sdf format, basic chemical properties, and some theoretical properties obtained by theoretical calculations. 2. Provide molecular structure retrieval function, integrate open drawing board, and facilitate users to search for structures intuitively and quickly; 3. Use the independently developed Atom-Bond fingerprint generation algorithm to quickly locate the molecular structure being sought through the search tree; 4. Provide molecular 3D model display based on WebGL technology to achieve real-time interactive observation of molecular structure.

[0003] There is no report on the construction of a database of photoelectric properties of solar cell materials. The organizational logic of the above-mentioned material database cannot meet the needs of larger-scale photoelectric property data of solar cells, and subsequent maintenance is difficult. Summary of the invention

[0004] In view of the above problems, the present invention provides a method and system for constructing a photoelectric property database of solar cell materials. The method has logical organization, is easy for later maintenance, has traceable processes and easily reproducible results.

[0005] The object of the present invention is to provide a method for constructing a photoelectric property database of solar cell materials, comprising:

[0006] Based on the crystal structure information, all the photoelectric properties data are calculated;

[0007] Post-process all calculated photoelectric property data to extract target data;

[0008] Design the fields and attributes of the corresponding tables based on the information types in the target data and build the logical relationships between the tables, and,

[0009] The photoelectric property database entity is constructed based on the logical relationships between the tables, and the target data is stored in the corresponding tables of the photoelectric property database.

[0010] Furthermore, based on the crystal structure information, all the photoelectric properties data are calculated, including:

[0011] Get the type of solar cell material;

[0012] Based on the crystal structure information and the type of solar cell material, the corresponding crystal model is constructed;

[0013] Based on the constructed crystal model, the optoelectronic properties data were obtained by first-principles calculations using density functional theory.

[0014] Furthermore, the types of solar cell materials include organic materials, organic-inorganic hybrid materials and inorganic materials;

[0015] Solar cell materials are divided into fractionally occupied materials and integer occupied materials according to the occupation mode of specific sites in the material structure;

[0016] Building the corresponding crystal model includes,

[0017] For fractionally occupied materials, a disordered supercell model is constructed;

[0018] For organic materials, build molecular crystal models;

[0019] For integer occupied materials the structure file is directly used as the crystal model.

[0020] Furthermore, obtaining the optoelectronic property data by first-principles calculation based on density functional theory includes selecting corresponding functionals and / or switches during the calculation process, wherein:

[0021] The functionals include HSE functional, PBE functional, and BMJ functional;

[0022] The switch includes spin-orbit coupling, van der Waals correction, and U-value correction.

[0023] Furthermore, the photoelectric property data include band gap, dielectric constant, effective mass, refractive index, and electron affinity.

[0024] Furthermore, the information types in the target data include basic material information, calculation parameters, scalar photoelectric property data and / or spectral photoelectric property raw data.

[0025] Furthermore, designing the fields and attributes of the corresponding tables based on the information type in the target data and constructing the logical relationship between the tables includes:

[0026] Establish a material basic information table, a calculation parameter table, a scalar photoelectric property data table and / or a spectral photoelectric property raw data table as well as the fields and attributes of each table;

[0027] Establish a one-to-one relationship between the basic material information table and the calculation parameter table, scalar photoelectric property data table and / or spectral photoelectric property original data table, and use the ID field in the basic material information, calculation parameter, scalar photoelectric property data, and spectral photoelectric property original data tables as the primary key, and the ID field in the basic material information table as the foreign key of the other three tables.

[0028] Furthermore, constructing the photoelectric property database entity based on the tables and the logical relationships between the tables includes building the photoelectric property database through MySQL tools and Django framework.

[0029] Another object of the present invention is to provide a system for constructing a photoelectric property database of solar cell materials, comprising:

[0030] A calculation module is used to calculate all the photoelectric property data based on the crystal structure information;

[0031] A data standardization module is used to post-process all the calculated photoelectric property data and extract the target data;

[0032] The database construction module is used to design the fields and attributes of the corresponding tables based on the information type in the target data and to construct the logical relationship between the tables, as well as to construct the photoelectric property database entity based on the logical relationship between the tables and store the target data in the corresponding table of the photoelectric property database.

[0033] Another object of the present invention is to provide a system for constructing a photoelectric property database of solar cell materials, comprising:

[0034] Memory;

[0035] a processor coupled to the memory; and

[0036] A computer program stored in the memory and running on the processor, wherein the running of the computer program leads to the execution of the method for constructing a photoelectric property database of solar cell materials according to the above-mentioned method.

[0037] The method for constructing the above-mentioned database in the present invention constructs a corresponding database for the photoelectric properties data of solar cell materials with clearer organizational logic, is easy to maintain in the later stage, and is conducive to larger-scale data integration, filling the gap in the photoelectric properties database of solar cell materials, and has important reference value for guiding production and scientific research in the industry.

[0038] Furthermore, a first-principles method based on density functional theory is used to obtain reliable data on the optoelectronic properties of solar cell materials. The obtained optoelectronic property parameters are rich and can be consulted online; the calculation parameters are retained, the process is traceable, and the results are easy to reproduce.

[0039] Other features and advantages of the present invention will be described in the following description, and partly become apparent from the description, or understood by practicing the present invention. The purpose and other advantages of the present invention can be realized and obtained by the structures pointed out in the description, claims and drawings. BRIEF DESCRIPTION OF THE DRAWINGS

[0040] In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings required for use in the embodiments or the description of the prior art will be briefly introduced below. Obviously, the drawings described below are some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying creative work.

[0041] Figure 1 A schematic diagram of a process for constructing a photoelectric property database of solar cell materials in an embodiment of the present invention is shown;

[0042] Figure 2 A schematic diagram showing the relationship of photoelectric property data in an embodiment of the present invention is shown;

[0043] Figure 3 A schematic diagram of the structure of a photoelectric property database construction system for solar cell materials in an embodiment of the present invention is shown;

[0044] Figure 4 A schematic diagram of the structure of a photoelectric property database construction system for another solar cell material in an embodiment of the present invention is shown. DETAILED DESCRIPTION

[0045] In order to make the purpose, technical solution and advantages of the embodiments of the present invention clearer, the technical solution in the embodiments of the present invention will be clearly and completely described below in conjunction with the drawings in the embodiments of the present invention. Obviously, the described embodiments are part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0046] like Figure 1 As shown, an embodiment of the present invention introduces a method for constructing a photoelectric property database of solar cell materials, the construction method comprising, first, calculating all photoelectric property data based on crystal structure information; second, post-processing all calculated photoelectric property data to extract target data; then, designing fields and attributes of corresponding tables based on information types in target data and constructing logical relationships between tables, and constructing photoelectric property database entities based on logical relationships between tables, and storing target data in corresponding tables of the photoelectric property database. The above database construction method has a clearer organizational logic for establishing a corresponding database for photoelectric property data of solar cell materials, and the constructed photoelectric property database entity is easy to maintain later, which is conducive to larger-scale data integration and has important reference value for guiding production and scientific research in the industry.

[0047] Specifically, the establishment of a photovoltaic property database for solar cell materials mainly includes the acquisition of photovoltaic property data in solar cell materials, data standardization processing, and data storage, wherein data storage includes data concept modeling and logic modeling, database entity modeling based on concept modeling and logic modeling, and finally storing the data in the constructed database entity. Thus, by constructing a photovoltaic property database for solar cell materials, the gap of the lack of a solar cell material database with key photovoltaic properties is filled, making the management of solar cell materials more scientific and comprehensive.

[0048] More specifically, data acquisition is to calculate all optoelectronic property data based on crystal structure information, wherein the crystal structure information includes but is not limited to unit cell parameters, atomic positions, element information, symmetry, etc. Further, the method also includes obtaining crystal structure information, including directly obtaining a structure file (i.e., a file including a corresponding crystal structure) from an authoritative open source material database as an initial input for high-throughput calculations; or obtaining crystal structure information from published scientific literature.

[0049] Then, the type of solar cell material is obtained, and a corresponding crystal model is constructed based on the crystal structure information and the type of solar cell material, wherein the types of solar cell materials include organic materials, organic-inorganic hybrid materials and inorganic materials. Further, solar cell materials are divided into fractional occupied materials and integer occupied materials according to the occupation mode of specific points in the material structure. Specific points refer to positions in the lattice structure of the material, which can be occupied by atoms or molecules. Further, for fractional occupied materials, it is necessary to construct a disordered supercell model, and for organic materials, it is necessary to construct a molecular crystal model; for integer occupied materials, the structure file is directly used as the crystal model. Preferably, the solar cell material includes organic bulk materials and hybrid perovskite materials. Further, the classification of the solar cell material is not limited to the above classification, and the solar cell material is divided according to the functional layer, that is, the solar cell material includes active layer material, transmission layer material, electrode layer material, etc., which is also applicable to the present invention. Then, building a corresponding crystal model based on the crystal structure information and the type of solar cell material includes manually building the crystal structure based on prior knowledge and goal orientation, for example, manually building the crystal structure with the help of modeling software (MaterialStudio: modeling and calculation software) or material informatics software package JAMIP (Jilin Artificial-intelligence-aided Materials-design Integrated Package: an open source software). In an embodiment of the present invention, the structural model of the crystal is generally a three-dimensional model of the crystal structure. Thus, in the process of building the database, organic bulk materials, hybrid perovskite materials and other solar cell materials with complex crystal structures are included for the first time, and different crystal models with different approximation methods are selected for different crystal structures, which is more accurate for obtaining photoelectric property data, and has important reference value for guiding production and scientific research in the industry. It should be noted that: fractional occupied materials refer to materials with partially occupied atomic sites, organic occupied materials, materials with organic molecules distributed and occupied in the material, and integer occupied materials are materials in which each atomic position is completely occupied by one element without mixing of other elements.

[0050] In an embodiment of the present invention, the method further includes verifying the structure of the crystal after the crystal model is constructed: the purpose is to make a preliminary evaluation of the structure, verify the feasibility of the crystal model structure, and improve the data quality. The verification method includes checking the lattice parameters (including unit cell length and angle) and the space group, and iteratively optimizing the crystal structure model by comparing with the reference data.

[0051] Then, based on the constructed crystal model, the photoelectric property data is calculated based on the first principles of density functional theory. In the calculation process, the corresponding functionals and / or switches are selected, and the functionals include HSE functionals (Heyd-Scuseria-Ernzerhof), PBE functionals (Perdew-Burke-Ernzerhof), BMJ functionals (Becke-Monkhorst-Johansson); the switches include spin-orbit coupling (SOC), van der Waals correction (Vander Waals Correction or vdW-correction), U value correction (Hubbard U Correction). In first-principles calculations, functionals and switches are tools used to improve calculation accuracy and adapt to different material properties. Preferably, the embodiments of the present invention are not limited to the above-mentioned photoelectric property parameters directly obtained through the electronic structure. Data post-processing through the encoding part formula to obtain more complex photoelectric property parameters is also applicable to the present invention. The first-principles calculation method of density functional theory has become a powerful tool for exploring material properties and reaction mechanisms in electrochemical energy conversion and storage devices. Therefore, reliable photoelectric property data of solar cell materials are obtained by using the first-principles method based on density functional theory. The obtained photoelectric property parameters are rich and can be consulted online; the calculation parameters are retained, the process is traceable, and the results are easy to reproduce.

[0052] The photoelectric property data include band gap, dielectric constant, effective mass, refractive index, electron affinity, but are not limited thereto. Electrical properties of solar cell materials under the action of light, such as photoconductivity, carrier mobility, light absorption coefficient, etc., are all applicable to the present invention.

[0053] In the example of the present invention, data standardization processing is to convert the unstructured original calculation result file (i.e., the photoelectric property data calculated by the first principle of density functional theory) into retrievable structured data, i.e., target data, through a program. Exemplarily, JAMIP is used to perform calculation post-processing through standard physical models and processing procedures, for example, extracting the band gap and electronic band structure from the EIGENVAL file (i.e., eigenvalue file), further obtaining the electron affinity work function through energy level information calculation, and obtaining the effective mass through quadratic fitting of the band edge; extracting the light absorption coefficient from the vasprun.xml file (i.e., output file); extracting the optical transition matrix element from the WAVECAR (i.e., wave function file); extracting the electronic state density from the DOSCAR (i.e., state density file); obtaining the refractive index and absorption spectrum through the frequency-dependent dielectric function; and obtaining the exciton binding energy through post-processing through the hydrogen-like model. However, it is not limited to the above-mentioned JAMIP tool, and other tools that can extract target data are also applicable to the present invention.

[0054] In an embodiment of the present invention, data storage includes data concept modeling and logical modeling, database entity modeling based on concept modeling and logical modeling, and finally storing the data in the constructed database entity. Among them, data concept modeling and logical modeling include designing the fields and attributes of the corresponding tables based on the information type in the target data and constructing the logical relationship between each table, and the multiple information types include but are not limited to basic information of materials, calculation parameters, scalar photoelectric properties data and / or original data of photoelectric properties of the spectrum. Exemplarily, four Excel tables are designed in the embodiment of the present invention, namely, a basic information table of materials, a calculation parameter table, a scalar photoelectric properties data table, and an original data table of photoelectric properties of the spectrum, wherein the fields of the basic information table of materials include but are not limited to material ID, chemical formula, material name, material type, including elements, material chemical formula, material synthesis method, material source, and physical state of the material. The fields of the calculation parameter table include but are not limited to material ID, chemical formula, functional used, whether the switch used is turned on, energy convergence accuracy, etc. The fields of the scalar photoelectric properties data table include but are not limited to material ID, structure abbreviation, band gap energy, electron affinity, refractive index, dielectric constant, structure abbreviation, etc. The fields of the raw data table of photoelectric properties of the spectrum include but are not limited to material ID, energy band, state density, UV-visible absorption spectrum data, fluorescence spectrum data, photocurrent response curve, electrochemical impedance spectrum, etc. Furthermore, the attributes of each table are the characteristics of the field, such as data type, length, whether it is allowed to be empty, etc., which will not be repeated here.

[0055] Logical modeling includes establishing a one-to-one relationship between the basic material information table and the calculation parameter table, scalar photoelectric property data table, and spectral photoelectric property original data table. The ID fields in the basic material information, calculation parameter, scalar photoelectric property data, and spectral photoelectric property original data tables are used as primary keys, and the ID field in the basic material information table is used as the foreign key of the other three tables to constrain the remaining tables to ensure data consistency and avoid data redundancy. Finally, a relationship topology diagram is formed, such as Figure 2 As shown, Figure 2 It is an ER diagram (Entity Relationship), in which the rectangular box is set as the expression object of the entity type (i.e. the photoelectric property data in the embodiment of the present invention), i.e. the basic information of the material (i.e. the basic information in the diagram), the calculation parameters, the scalar photoelectric property data (i.e. the physical property parameters in the diagram), and the original photoelectric property data of the spectrum (i.e. the original data in the diagram). The attributes are represented by ellipses (only 1-4 are marked as examples in the diagram), i.e. the data included in the photoelectric property data of each information type, and the diamond represents the relationship. Finally, the related entity types are connected. By understanding the relationship between entities and attributes, and the relationship between entities, a clear and logical database can be better established.

[0056] In the embodiment of the present invention, database entity modeling is implemented based on conceptual modeling and logical modeling, that is, the photoelectric property database entity is constructed based on the logical relationship between each table. Preferably, the photoelectric property database is a relational database, which is a collection of relational models. Figure 2 Topological structure, through MySQL (MySQL is a relational database management system) tools and Django (Django is an advanced Python Web framework) framework to build a relational database containing basic information of solar cell materials, key calculation parameters, scalar photoelectric property parameters, and raw data of spectral photoelectric properties. Further, it includes but is not limited to using Pymysql (Pymysql is a Python module for connecting and operating MySQL database) for database connection, back-end construction through Django-ninja (Django-ninja is a framework for building Django applications with fast APIs), defining add, delete, modify and query interfaces, and displaying visualization API (Application Programming Interface). The data structure of relational databases represented by MySQL is clear and rigorous, and the overall structure is easy to understand. In addition, the basic operations of add, delete, modify and query can be implemented using structured query language, complex queries between multiple tables are supported, and data redundancy and data inconsistency are reduced through foreign key constraints, ensuring the correct execution of transactions in the system, and having the ability to handle transaction rollback, recovery, concurrency control and deadlock.

[0057] like Figure 3 As shown, the embodiment of the present invention also introduces a photoelectric property database construction system for solar cell materials that can execute the above construction method, the system includes a calculation module, a data structuring module, and a database construction module, wherein the calculation module is used to calculate all photoelectric property data based on crystal structure information; the data standardization module is used to post-process all calculated photoelectric property data and extract target data; the database construction module is used to design the fields and attributes of the corresponding table based on the information type in the target data and construct the logical relationship between each table, and construct the photoelectric property database entity based on the logical relationship between each table and each table, and store the target data in the corresponding table of the photoelectric property database. The above database construction system stores the photoelectric property data of solar cell materials in the constructed database with clearer organizational logic, easy to maintain later, and conducive to larger-scale data integration, which has important reference value for guiding production and scientific research in the industry.

[0058] like Figure 4As shown, the embodiment of the present invention also introduces a solar cell material photoelectric property database construction system capable of executing the above construction method, the system includes a memory and a processor, wherein the memory is coupled to the processor; and a computer program stored in the memory and running on the processor, the operation of the computer program leads to the execution of the above solar cell material photoelectric property database construction method. The above database construction system has a clearer organizational logic for forming a corresponding database for the photoelectric property data of solar cell materials, is easy to maintain later, and is conducive to larger-scale data integration, and has important reference value for guiding production and scientific research in the industry.

[0059] Although the present invention has been described in detail with reference to the aforementioned embodiments, those skilled in the art should understand that they can still modify the technical solutions described in the aforementioned embodiments, or make equivalent substitutions for some of the technical features therein; and these modifications or substitutions do not make the essence of the corresponding technical solutions deviate from the spirit and scope of the technical solutions of the embodiments of the present invention.

Claims

1. A method for constructing a photoelectric property database of solar cell materials, characterized in that: include, Based on the crystal structure information, all the photoelectric properties data are calculated; Post-process all calculated photoelectric property data to extract target data; Design the fields and attributes of the corresponding tables based on the information types in the target data and build the logical relationships between the tables, and, The photoelectric property database entity is constructed based on the logical relationships between the tables, and the target data is stored in the corresponding tables of the photoelectric property database.

2. The method for constructing a photoelectric property database of solar cell materials according to claim 1, characterized in that: Based on the crystal structure information, all the optoelectronic properties data are calculated, including: Get the type of solar cell material; Based on the crystal structure information and the type of solar cell material, the corresponding crystal model is constructed; Based on the constructed crystal model, the optoelectronic properties data were obtained by first-principles calculations using density functional theory.

3. The method for constructing a photoelectric property database of solar cell materials according to claim 2, characterized in that: The types of solar cell materials include organic materials, organic-inorganic hybrid materials and inorganic materials; Solar cell materials are divided into fractionally occupied materials and integer occupied materials according to the occupation mode of specific sites in the material structure; Constructing the corresponding crystal model includes, For fractionally occupied materials, a disordered supercell model is constructed; For organic materials, build molecular crystal models; For integer occupied materials the structure file is directly used as the crystal model.

4. The method for constructing a photoelectric property database of solar cell materials according to claim 2, characterized in that: The first-principles calculations based on density functional theory to obtain optoelectronic property data include selecting corresponding functionals and / or switches during the calculation process, where: The functionals include HSE functional, PBE functional, and BMJ functional; The switch includes spin-orbit coupling, van der Waals correction, and U-value correction.

5. The method for constructing a photoelectric property database of solar cell materials according to claim 4, characterized in that: The photoelectric property data include band gap, dielectric constant, effective mass, refractive index, and electron affinity.

6. The method for constructing a photoelectric property database of solar cell materials according to any one of claims 1 to 5, characterized in that: The information types in the target data include basic material information, calculation parameters, scalar photoelectric property data and / or spectral photoelectric property raw data.

7. The method for constructing a photoelectric property database of solar cell materials according to claim 6, characterized in that: Design the fields and attributes of the corresponding tables based on the information type in the target data and build the logical relationship between the tables, including: Establish a material basic information table, a calculation parameter table, a scalar photoelectric property data table and / or a spectral photoelectric property raw data table as well as the fields and attributes of each table; Establish a one-to-one relationship between the basic material information table and the calculation parameter table, scalar photoelectric property data table and / or spectral photoelectric property original data table, and use the ID field in the basic material information, calculation parameter, scalar photoelectric property data, and spectral photoelectric property original data tables as the primary key, and the ID field in the basic material information table as the foreign key of the other three tables.

8. The method for constructing a photoelectric property database of solar cell materials according to claim 7, characterized in that: Constructing the photoelectric property database entity based on the tables and the logical relationships between the tables includes building the photoelectric property database through MySQL tools and Django framework.

9. A system for constructing a photoelectric property database of solar cell materials, characterized in that: include, A calculation module is used to calculate all the photoelectric property data based on the crystal structure information; A data standardization module is used to post-process all the calculated photoelectric property data and extract the target data; The database construction module is used to design the fields and attributes of the corresponding tables based on the information type in the target data and to construct the logical relationship between the tables, as well as to construct the photoelectric property database entity based on the logical relationship between the tables and store the target data in the corresponding table of the photoelectric property database.

10. A system for constructing a photoelectric property database of solar cell materials, characterized in that: include, Memory; a processor coupled to the memory; as well as A computer program stored on the memory and running on the processor, wherein the running of the computer program results in the execution of the method for constructing a photoelectric property database of solar cell materials according to any one of claims 1 to 8.

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