First-principles screening method for inorganic molecular crystal gate dielectrics
By using first-principles calculations to screen inorganic molecular crystal grating materials, the problem of limited material selection in existing methods has been solved. High-performance materials such as As2O3, Sb2O3, and Bi2O3 have been discovered, improving the efficiency and performance of material development.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- UNIV OF ELECTRONICS SCI & TECH OF CHINA
- Filing Date
- 2026-03-30
- Publication Date
- 2026-06-26
AI Technical Summary
Existing screening methods for inorganic molecular crystal gate dielectric materials are simplistic, relying on linear filtering of dielectric constant and bandgap. This may result in the exclusion of potentially high-performance materials or the consideration of materials without potential, making it impossible to effectively screen high-performance gate dielectric materials.
Using first-principles calculations, a cage-like molecular crystal model was constructed. Through structural optimization, electronic structure calculation, and dielectric constant evaluation, the dielectric factor evaluation index fFOM and the energy storage evaluation index sFOM were introduced to screen out inorganic molecular crystal candidate materials that meet the standards, and accurate band gap prediction and dynamic stability evaluation were performed.
The rapid and accurate screening of materials with gate dielectric application performance improves the efficiency of new material development. High-performance As2O3, Sb2O3 and Bi2O3 have been discovered, which have better comprehensive performance than traditional SiO2 and provide new electronic industry solutions.
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Figure CN122290774A_ABST
Abstract
Description
Technical Field
[0001] This invention relates to the field of inorganic molecular crystal technology, specifically to a first-principles screening method for inorganic molecular crystal gate media. Background Technology
[0002] As integrated circuit manufacturing processes advance to the nanometer node, traditional silicon dioxide and silicon-based oxide nitrides, with their physical thickness approaching the atomic limit, experience a significant increase in leakage current due to quantum tunneling, exacerbating power consumption issues. To suppress leakage current while maintaining high gate controllability, high dielectric constant materials have been widely introduced. However, these traditional ionic metal oxides readily form dangling bonds, disordered layers, or charge scattering centers at the interface with two-dimensional semiconductor materials during deposition.
[0003] In recent years, inorganic molecular crystals (IMCs) have attracted widespread attention as a novel type of gate dielectric material. Unlike traditional atomic crystals, IMCs are formed by the stacking of discrete inorganic molecules through weak van der Waals forces. Their significant advantages include: No dangling bonds on the surface: It can form an ideal van der Waals heterojunction interface with two-dimensional semiconductors, which greatly reduces the interface state density.
[0004] Intrinsic insulation: Typical IMCs such as Sb2O3 and P2O5 have wide bandgap characteristics, exhibiting excellent insulation strength.
[0005] Fabrication compatibility: It can be fabricated using processes such as low-temperature physical vapor deposition, making it suitable for flexible electronics and three-dimensional integrated circuits.
[0006] Currently, the screening of gate dielectric materials mainly relies on the following two methods: researchers synthesize and test the electrical properties of a limited number of gate dielectric materials based on known physicochemical constants, and use computers to make preliminary predictions on the band structure and dielectric constant of the materials. Although IMC has great application potential, the existing material screening and evaluation system is relatively simple. In the screening of inorganic materials, people often linearly filter gate dielectric materials according to the scalar values of dielectric constant and band gap. However, these two parameters have limited description of the performance of gate dielectric materials, which may result in the early exclusion of materials with gate dielectric candidate potential, or the inclusion of some gate dielectrics that do not have application potential.
[0007] In summary, a first-principles screening method for inorganic molecular crystal grating media is needed to solve the above problems. Summary of the Invention
[0008] The purpose of this invention is to provide a first-principles screening method for inorganic molecular crystal gate media to solve the problems mentioned in the background art.
[0009] To achieve the above objectives, the present invention provides the following technical solution: This invention proposes a first-principles screening method for inorganic molecular crystal grating media, comprising the following steps: S1. Construct a potential cage-like molecular crystal model; S2. Optimize the structure of the cage-like molecular crystal model to find the most stable configuration; S3. Calculate the static dielectric constant of the most stable configuration, including contributions from ions and electrons; S4. Perform electronic structure calculations on the most stable configuration to obtain the material's band structure, band gap, density of states distribution, and electronic localization function; S5. Set screening criteria for dielectric constant and band gap width, and introduce the dielectric factor evaluation index f. FOM Energy storage evaluation index s FOM The materials were thoroughly evaluated, and inorganic molecular crystal candidate materials that met the index requirements were selected. S6. Accurately predict the band gap of inorganic molecular crystal candidate materials, clarify the electronic shielding performance of the dielectric material, and then evaluate the dynamic stability of the material to obtain high-performance inorganic molecular crystal gate dielectric materials.
[0010] Preferably, the implementation process of step S1 is as follows: S1.1. Construct a molecular crystal structure with a cage-like structure, which includes an X2Y3 crystal structure composed of cage-like molecules with a highly symmetrical Td configuration, and X2Y5 and X2Y3 crystal structures with tetrahedral molecular units, wherein X is a group VA element and Y is a group VIA element; S1.2. Determine that molecular units are bonded together by van der Waals forces to form molecular crystals, and complete the construction of a cage-like molecular crystal model.
[0011] Preferably, the implementation process of step S2 is as follows: S2.1. Set the basis vector cutoff energy of the plane wave function to 500 eV, and determine the convergence accuracy of the GGA iteration process of the generalized gradient approximation correlation function. eV, the force on each atom does not exceed 0.01 eV / , and the Brillouin zone adopts The K-point sampling density is used to describe the interaction between valence electrons and ion cores using the pseudopotential generated by the projected spun wave method, and the exchange correlation functional between electrons is described using GGA-PBE. S2.2. Based on the above parameters, the lattice and atomic positions of the unit cell of the cage-like molecular crystal model are optimized to obtain the most stable configuration with optimal lattice and atomic positions.
[0012] Preferably, the implementation process of step S3 is as follows: S3.1. Based on density functional perturbation theory, the linear response of electron orbits to external electric fields is analytically obtained by solving the linear Sternheimer equation, and the high-frequency dielectric tensor is extracted as the contribution of electron polarization. S3.2. Calculate the second-order force constant matrix between atoms using the linear response function and construct the dynamic matrix to obtain the phonon vibration frequency at the center of the Brillouin zone and quantitatively evaluate the contribution of ion polarization caused by lattice distortion. S3.3. Linearly superimpose the electronic polarization contribution and the ionic polarization contribution to obtain the static dielectric constant that includes the contributions of the entire composition of ions and electrons.
[0013] Preferably, the implementation process of step S4 is as follows: S4.1. Set the basis vector cutoff energy of the plane wave function to 500 eV, and determine the convergence accuracy of the GGA iteration process of the generalized gradient approximation correlation function. eV, ion step 1, broadening 0.05, Brillouin zone using The K-point sampling density is used to calculate the most stable configuration, thereby obtaining the density of states distribution and electronic localization function of the material. S4.2. Set a high-symmetry path GU|KGLWX, read the wave function and charge density obtained from the previous calculation, and obtain the band structure and band gap value of the material.
[0014] Preferably, the implementation process of step S5 is as follows: S5.1. Settings , The screening criteria for eV involve selecting preliminary candidate inorganic molecular crystal materials that meet the criteria from cage-like molecular crystals. S5.2. Calculation of dielectric factor evaluation index f for preliminary candidate inorganic molecular crystal materials FOM Energy storage evaluation index s FOM ,in: , ; S5.3. Using silicon dioxide f FOM As a reference standard, silicon dioxide (S) FOM of Using f as the threshold, filter out those that simultaneously satisfy f FOM Reference standards and s FOM Candidate materials for inorganic molecular crystals with threshold requirements.
[0015] Preferably, the implementation process of step S6 is as follows: S6.1. Enable the Hartree-Fock swap entry and set the masking parameter to 0.2. A fast calculation strategy was adopted to calculate the band gap of inorganic molecular crystal candidate materials, complete the accurate band gap prediction, and clarify the electron shielding performance of dielectric materials. S6.2. Based on density functional perturbation theory, calculations were performed on inorganic molecular crystal candidate materials to obtain the phonon spectrum of the materials; S6.3. By observing whether the material contains unstable imaginary frequency states through phonon spectra, materials without imaginary frequency states are determined to be materials with dynamic stability. Such materials are high-performance inorganic molecular crystal grating dielectric materials.
[0016] Compared with existing technologies, the beneficial effects of this invention are as follows: This invention uses first-principles calculations and introduces new evaluation indicators to quickly and accurately screen materials with gate dielectric application performance for cage-like IMCs. Compared with the numerous steps in experimental preparation and testing, this method is fast and convenient, effectively guiding experiments to be carried out in a targeted manner, improving the development efficiency of new materials. Through first-principles calculations, three high-performance gate dielectric materials, As2O3, Sb2O3, and Bi2O3, are identified. Among them, Sb2O3 and Bi2O3 have comprehensive performance superior to traditional SiO2 and can provide vdW interfaces, which can provide new solutions for the development of the electronics industry. Attached Figure Description
[0017] Figure 1 This is an overall flowchart of the first-principles method for screening IMC gate media proposed in this invention; Figure 2 : This is a crystal structure diagram of an IMC unit cell, where Figure 2 (a) and (b) are schematic diagrams of the As2O3 unit cell, and (c) is a schematic diagram of the cage-like molecular basic unit. Figure 3 : This is a schematic diagram of the band structure and density of states of a partial IMC structure, in which Figure 3 (a) and (b) are the projected band structure and density of states diagrams of P2O3 and As2O3, respectively; Figure 4 : This is a graph showing the Eg~κ relationship for a portion of the calculated IMC gate dielectric. Figure 4 (a) and (b) respectively introduce f FOM With s FOM Screening charts under two evaluation criteria, with SiO2 set as the reference value; Figure 5 : Phonon dispersion plots for different IMCs, where Figure 5 (a), (b) and (c) are phonon dispersion diagrams of As2O3, Sb2O3 and Bi2O3, respectively. Detailed Implementation
[0018] The technical solutions of the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of the present invention, and not all embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of the present invention.
[0019] Please see Figure 1-5 This invention proposes a first-principles screening method for inorganic molecular crystal grating media, comprising the following steps: S1. Construct a potential cage-like molecular crystal model; It should also be noted that the implementation process of step S1 is as follows: S1.1. Construct a molecular crystal structure with a cage-like structure, which includes an X2Y3 crystal structure composed of cage-like molecules with a highly symmetrical Td configuration, and X2Y5 and X2Y3 crystal structures with tetrahedral molecular units, wherein X is a group VA element and Y is a group VIA element; S1.2. Determine that molecular units are bonded together by van der Waals forces to form molecular crystals, and complete the construction of a cage-like molecular crystal model.
[0020] S2. Optimize the structure of the cage-like molecular crystal model to find the most stable configuration; It should also be noted that the implementation process of step S2 is as follows: S2.1. Set the basis vector cutoff energy of the plane wave function to 500 eV, and determine the convergence accuracy of the GGA iteration process of the generalized gradient approximation correlation function. eV, the force on each atom does not exceed 0.01 eV / , and the Brillouin zone adopts The K-point sampling density is used to describe the interaction between valence electrons and ion cores using the pseudopotential generated by the projected spun wave method, and the exchange correlation functional between electrons is described using GGA-PBE. S2.2. Based on the above parameters, the lattice and atomic positions of the unit cell of the cage-like molecular crystal model are optimized to obtain the most stable configuration with optimal lattice and atomic positions.
[0021] S3. Calculate the static dielectric constant of the most stable configuration, including contributions from ions and electrons; It should also be noted that the implementation process of step S3 is as follows: S3.1. Based on density functional perturbation theory, the linear response of electron orbits to external electric fields is analytically obtained by solving the linear Sternheimer equation, and the high-frequency dielectric tensor is extracted as the contribution of electron polarization. S3.2. Calculate the second-order force constant matrix between atoms using the linear response function and construct the dynamic matrix to obtain the phonon vibration frequency at the center of the Brillouin zone and quantitatively evaluate the contribution of ion polarization caused by lattice distortion. S3.3. Linearly superimpose the electronic polarization contribution and the ionic polarization contribution to obtain the static dielectric constant that includes the contributions of the entire composition of ions and electrons.
[0022] S4. Perform electronic structure calculations on the most stable configuration to obtain the material's band structure, band gap, density of states distribution, and electronic localization function; It should also be noted that the implementation process of step S4 is as follows: S4.1. Set the basis vector cutoff energy of the plane wave function to 500 eV, and determine the convergence accuracy of the GGA iteration process of the generalized gradient approximation correlation function. eV, ion step 1, broadening 0.05, Brillouin zone using The K-point sampling density is used to calculate the most stable configuration, thereby obtaining the density of states distribution and electronic localization function of the material. S4.2. Set a high-symmetry path GU|KGLWX, read the wave function and charge density obtained from the previous calculation, and obtain the band structure and band gap value of the material.
[0023] S5. Set screening criteria for dielectric constant and band gap width, and introduce the dielectric factor evaluation index f. FOM Energy storage evaluation index s FOM The materials were thoroughly evaluated, and inorganic molecular crystal candidate materials that met the index requirements were selected. It should also be noted that the implementation process of step S5 is as follows: S5.1. Settings , The screening criteria for eV involve selecting preliminary candidate inorganic molecular crystal materials that meet the criteria from cage-like molecular crystals. S5.2. Calculation of dielectric factor evaluation index f for preliminary candidate inorganic molecular crystal materials FOM Energy storage evaluation index s FOM ,in: , ; S5.3. Using silicon dioxide f FOM As a reference standard, silicon dioxide (S) FOM of Using f as the threshold, filter out those that simultaneously satisfy f FOM Reference standards and s FOM Candidate materials for inorganic molecular crystals with threshold requirements.
[0024] S6. Accurately predict the band gap of inorganic molecular crystal candidate materials, clarify the electronic shielding performance of the dielectric material, and then evaluate the dynamic stability of the material to obtain high-performance inorganic molecular crystal gate dielectric materials.
[0025] It should also be noted that the implementation process of step S6 is as follows: S6.1. Enable the Hartree-Fock swap entry and set the masking parameter to 0.2. A fast calculation strategy was adopted to calculate the band gap of inorganic molecular crystal candidate materials, complete the accurate band gap prediction, and clarify the electron shielding performance of dielectric materials. S6.2. Based on density functional perturbation theory, calculations were performed on inorganic molecular crystal candidate materials to obtain the phonon spectrum of the materials; S6.3. By observing whether the material contains unstable imaginary frequency states through phonon spectra, materials without imaginary frequency states are determined to be materials with dynamic stability. Such materials are high-performance inorganic molecular crystal grating dielectric materials.
[0026] In practice, the first-principles screening method for inorganic molecular crystal grating media includes the following steps: Step 1: Construct a potential cage-like molecular crystal model; Step 2: Optimize the structure to find the most stable configuration; Step 3: Calculate the static dielectric constant of the stable configuration, which includes the contributions from ions and electrons; Step 4: Perform electronic structure calculations to obtain the material's band structure, band gap, density of states distribution, and electronic localization functions, etc. Step 5: Introduce and evaluate the dielectric factor and energy storage index s of the IMC gate dielectric. FOM Taking into account the performance advantages and disadvantages of materials as gate dielectrics, a high dielectric constant of the material can maintain gate control capability while providing a higher physical thickness, while a high band gap is beneficial for building a high carrier barrier. Step 6: For the selected IMC candidates, perform more accurate bandgap prediction to clarify the electronic shielding performance of the dielectric material and obtain the basic properties of the high-performance gate dielectric; then evaluate whether it has dynamic stability. Step one is as follows: Construct molecular crystal structures with cage-like structures, which are composed of cage-like molecules with highly symmetrical Td configurations, with the chemical formula X2Y3 (X is a group VA element and Y is a group VIA element), as well as crystal structures with similar tetrahedral molecular units such as X2Y5 and X3Y4; Molecular units are bonded together by van der Waals forces to form molecular crystals; Step two is as follows: The calculation method is as follows: the cutoff energy of the plane wave function basis vector is set to 500 eV, the convergence accuracy of the generalized gradient approximation correlation function GGA iteration process is set to 1.0 × 10⁶ eV, the force on each atom does not exceed 0.01 eV, the K-point sampling density of 2π × 0.03 / is used in the Brillouin zone, the interaction between valence electrons and ion cores is described by the pseudopotential generated by the projected fused wave (PAW) method, and the exchange correlation functional between electrons is described by GGA-PBE. The lattice and atomic positions of the IMC unit cell were optimized, and the optimized As2O3 unit cell had a lattice constant of a=b=c=11.24 and an angle between lattice vectors of α=β=γ=90°. like Figure 2 As shown, this is an IMC with a cage-like structure, where red represents oxygen atoms and brown represents As atoms. Its basic cage-like unit is as follows: Figure 2 (c); Step three specifically involves: Based on density functional perturbation theory (DFPT), by solving the linear Sternheimer equation, the linear response of electron orbitals to an external electric field is analytically obtained, and the high-frequency dielectric tensor is extracted as the contribution of electronic polarization. Simultaneously, the second-order force constant matrix between atoms is calculated using the linear response function, and a dynamic matrix is constructed to obtain the phonon vibration frequency at the Brillouin zone center (Gamma point), and the contribution of ionic polarization caused by lattice distortion is quantitatively evaluated. Finally, by linearly superimposing electronic polarization and ionic polarization, a static dielectric constant covering the contribution of the entire composition is obtained, thus providing an accurate physical descriptor for gate dielectric screening. Step four is as follows: The cutoff energy of the plane wave function basis vector is set to 500 eV, the convergence accuracy of the generalized gradient approximation correlation function (GGA) iteration process is set to 1.0 × 10⁶ eV, the ion step is 1, the broadening is 0.05, and the Brillouin zone uses a K-point sampling density of 2π × 0.02 / , thereby calculating the density of states distribution and electronic localization function of the material; a high-symmetry path GU|KGLWX is set, and the wave function and charge density of the previous step are read under this path to obtain the band structure; like Figure 2 The band structure and density of states distribution of the molecular crystal As2O3 are shown. The molecular crystal has a wide bandgap of 4.05 eV under PBE functional theory. The valence band top is mainly contributed by O atoms, and the conduction band bottom is dominated by As atoms. Step five is as follows: The dielectric constant κ ≥ 3.9 and band gap width Eg ≥ 2.5 eV were used as screening criteria to select gate dielectric materials that met the conditions; then f was introduced. FOM =Egκ and energy storage evaluation indicators s FOM=Eg√κ performs in-depth evaluation of materials; The former, as a physical quantity reflecting the level of leakage current through the gate insulation layer, indicates that the higher the value, the stronger the material's ability to suppress leakage current; the latter is used to characterize the energy storage potential of the material in capacitor applications. The specific analysis is as follows: This section selects 20 X2Y3 and X2Y5 IMC configurations that maintain an ideal structure after structural optimization, and calculates their dielectric constant and band gap as follows: Figure 3 ; After screening based on the standard of dielectric constant κ≥3.9, 17 materials were found to meet the requirements, and among these 17 materials, the remaining 5 materials could meet the band gap Eg≥2.5eV. The materials obtained in this way are generally considered to have the potential to become high-performance gate dielectrics, but by introducing the two standards Egκ and Eg√κ, the performance of the materials can be further visualized. like Figure 4 It can be seen that there is a relatively obvious inverse relationship between the two properties of IMC, and a simple linear parameter standard may affect the selection of high-performance gate dielectrics; With SiO2 f FOM As a reference standard, it is defined by a solid green line; it can be seen that the five structures that can satisfy both Eg and κ standards are in f FOM With s FOM Under both performance evaluation criteria, only As2O3, Sb2O3 and Bi2O3 can be satisfied simultaneously. Among them, Bi2O3 all exhibited excellent f FOM With s FOM f FOM Superior to SiO2; Because the method used in this step underestimates the band gap size, the s of these materials FOM The levels are generally lower than SiO2, so a threshold of 50% is set. Under this standard, the chances of potential materials being excluded can be effectively reduced. Step six specifically involves: By enabling the Hartree-Fock exchange term and setting the masking parameter to 0.2, this step can effectively correct the underestimation of the bandgap by traditional functionals and ensure the accuracy of physical calculations. Meanwhile, LMAXFOCK=4 is set to accurately handle orbital contributions, and a fast calculation strategy is adopted to ensure both efficiency and accuracy while maintaining the accuracy of energy and force convergence. Similarly, based on calculations using density functional perturbation theory (DFPT), the phonon spectrum is obtained to observe whether it contains unstable imaginary frequency states; For example: With a more precise bandgap correction method, the three materials mentioned above exhibit larger band gaps: As2O3 (5.29 eV), Sb2O3 (4.22 eV), and Bi2O3 (3.83 eV), which can effectively approach the experimental values. In addition, through Figure 5 The phonon dispersions (ab) shown are As2O3, Sb2O3 and Bi2O3, respectively. None of the three materials exhibited obvious imaginary frequencies, confirming their theoretical stability.
[0027] Although embodiments of the invention have been shown and described, it will be understood by those skilled in the art that various changes, modifications, substitutions and alterations can be made to these embodiments without departing from the principles and spirit of the invention, the scope of which is defined by the appended claims and their equivalents.
Claims
1. A first-principles screening method for inorganic molecular crystal grating media, characterized in that, Includes the following steps: S1. Construct a potential cage-like molecular crystal model; S2. Optimize the structure of the cage-like molecular crystal model to find the most stable configuration; S3. Calculate the static dielectric constant of the most stable configuration, including contributions from ions and electrons; S4. Perform electronic structure calculations on the most stable configuration to obtain the material's band structure, band gap, density of states distribution, and electronic localization function; S5. Set screening criteria for dielectric constant and band gap width, and introduce the dielectric factor evaluation index f. FOM Energy storage evaluation index s FOM The materials were thoroughly evaluated, and inorganic molecular crystal candidate materials that met the index requirements were selected. S6. Accurately predict the band gap of inorganic molecular crystal candidate materials, clarify the electronic shielding performance of the dielectric material, and then evaluate the dynamic stability of the material to obtain high-performance inorganic molecular crystal gate dielectric materials.
2. The first-principles screening method for inorganic molecular crystal grating media according to claim 1, characterized in that, The implementation process of step S1 is as follows: S1.
1. Construct a molecular crystal structure with a cage-like structure, which includes an X2Y3 crystal structure composed of cage-like molecules with a highly symmetrical Td configuration, and X2Y5 and X2Y3 crystal structures with tetrahedral molecular units, wherein X is a group VA element and Y is a group VIA element; S1.
2. Determine that molecular units are bonded together by van der Waals forces to form molecular crystals, and complete the construction of a cage-like molecular crystal model.
3. The first-principles screening method for inorganic molecular crystal grating media according to claim 2, characterized in that, The implementation process of step S2 is as follows: S2.
1. Set the basis vector cutoff energy of the plane wave function to 500 eV, and determine the convergence accuracy of the GGA iteration process of the generalized gradient approximation correlation function. eV, the force on each atom does not exceed 0.01 eV / , and the Brillouin zone adopts The K-point sampling density is used to describe the interaction between valence electrons and ion cores using the pseudopotential generated by the projected spun wave method, and the exchange correlation functional between electrons is described using GGA-PBE. S2.
2. Based on the above parameters, the lattice and atomic positions of the unit cell of the cage-like molecular crystal model are optimized to obtain the most stable configuration with optimal lattice and atomic positions.
4. The first-principles screening method for inorganic molecular crystal grating media according to claim 3, characterized in that, The implementation process of step S3 is as follows: S3.
1. Based on density functional perturbation theory, the linear response of electron orbits to external electric fields is analytically obtained by solving the linear Sternheimer equation, and the high-frequency dielectric tensor is extracted as the contribution of electron polarization. S3.
2. Calculate the second-order force constant matrix between atoms using the linear response function and construct the dynamic matrix to obtain the phonon vibration frequency at the center of the Brillouin zone and quantitatively evaluate the contribution of ion polarization caused by lattice distortion. S3.
3. Linearly superimpose the electronic polarization contribution and the ionic polarization contribution to obtain the static dielectric constant that includes the contributions of the entire composition of ions and electrons.
5. The first-principles screening method for inorganic molecular crystal grating media according to claim 4, characterized in that, The implementation process of step S4 is as follows: S4.
1. Set the basis vector cutoff energy of the plane wave function to 500 eV, and determine the convergence accuracy of the GGA iteration process of the generalized gradient approximation correlation function. eV, ion step 1, broadening 0.05, Brillouin zone using The K-point sampling density is used to calculate the most stable configuration, thereby obtaining the density of states distribution and electronic localization function of the material. S4.
2. Set a high-symmetry path GU|KGLWX, read the wave function and charge density obtained from the previous calculation, and obtain the band structure and band gap value of the material.
6. The first-principles screening method for inorganic molecular crystal grating media according to claim 5, characterized in that, The implementation process of step S5 is as follows: S5.
1. Settings , The screening criteria for eV involve selecting preliminary candidate inorganic molecular crystals that meet the criteria from cage-like molecular crystals. S5.
2. Calculation of dielectric factor evaluation index f for preliminary candidate inorganic molecular crystal materials FOM Energy storage evaluation index s FOM ,in: ， ； S5.
3. Using silicon dioxide f FOM As a reference standard, silicon dioxide (S) FOM of Using f as the threshold, filter out those that simultaneously satisfy f FOM Reference standards and s FOM Candidate materials for inorganic molecular crystals with threshold requirements.
7. The first-principles screening method for inorganic molecular crystal grating media according to claim 6, characterized in that, The implementation process of step S6 is as follows: S6.
1. Enable the Hartree-Fock swap entry and set the masking parameter to 0.
2. A fast calculation strategy was adopted to calculate the band gap of inorganic molecular crystal candidate materials, complete the accurate band gap prediction, and clarify the electron shielding performance of dielectric materials. S6.
2. Based on density functional perturbation theory, calculations were performed on inorganic molecular crystal candidate materials to obtain the phonon spectrum of the materials; S6.
3. By observing whether the material contains unstable imaginary frequency states through phonon spectra, materials without imaginary frequency states are determined to be materials with dynamic stability. Such materials are high-performance inorganic molecular crystal grating dielectric materials.