Defect energy level depth judgment method, device, equipment and medium
By constructing and optimizing the cell structure and combining it with time-density functional theory to calculate the spacing, the problems of complex and costly defect energy level depth determination in the prior art have been solved, and rapid and accurate defect energy level depth determination and device performance evaluation have been achieved.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- Filing Date
- 2025-12-31
- Publication Date
- 2026-04-14
AI Technical Summary
Existing technologies for determining the depth of defect energy levels in semiconductor materials suffer from problems such as complex preparation, high cost, long testing cycle, and difficulty in establishing a direct correlation between atomic-scale microstructure and macroscopic energy level characteristics.
By constructing a unit cell structure and optimizing the structure, the hole-electron spacing, hole-defect spacing, and electronic defect spacing are determined using time-dependent density functional theory. Combined with excited state properties and fused molecular orbitals, the defect energy level depth is determined.
This technology enables rapid and accurate determination of defect energy level depth, reduces research costs, establishes a direct correlation between defect microstructure and energy level characteristics, and provides an efficient basis for semiconductor material screening and device performance evaluation.
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Figure CN121862277A_ABST
Abstract
Description
Technical Field
[0001] This invention relates to the field of semiconductor analysis technology, and more specifically, to a method, apparatus, device, and medium for determining defect energy level depth. Background Technology
[0002] The physical properties of semiconductor materials and the performance and reliability of their devices are greatly affected by their internal defects. During the fabrication process, various point defects (such as vacancies, interstitial atoms, substitutional impurities, etc.), dislocations, and recombination defects are inevitably introduced. These defects form localized energy levels in the band gap. Shallow energy level defects affect the semiconductor's conductivity type and carrier concentration, while deep energy level defects can lead to nonradiative recombination, reduced minority carrier lifetime, and thus affect device performance.
[0003] Currently, experimental characterization of defect energy level depth mainly relies on techniques such as deep level transient spectroscopy (DLTS), photoluminescence spectroscopy (PL), and electron paramagnetic resonance (EPR). However, these methods have limitations, including complex preparation, long testing cycles, high costs, limited resolution for specific defects, and difficulty in establishing a direct correlation between atomic-scale microstructure and macroscopic energy level characteristics. Summary of the Invention The present invention is aimed at at least one of the above-mentioned problems.
[0004] To address the above problems, this invention provides a method, apparatus, device, and medium for determining defect energy level depth.
[0005] In a first aspect, the present invention provides a method for determining the depth of a defect energy level, comprising: A unit cell structure is constructed for a three-dimensional semiconductor material containing specific defects, and the unit cell structure is optimized to obtain a low-energy stable unit cell structure. Based on time-dependent density functional theory, the hole-electron spacing, hole-defect spacing, and electron-defect spacing of the low-energy stable unit cell structure are determined. The defect energy level depth is determined based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing.
[0006] Optionally, determining the hole-electron spacing, hole-defect spacing, and electron-defect spacing of the low-energy stable unit cell structure based on time-dependent density functional theory includes: Based on the time-dependent density functional theory, the excited state properties and molecular orbitals are determined by calculating the number of excited states using a pre-defined basis set and excited states. The basis vector information of the low-energy stable unit cell structure is added to the molecular orbitals to obtain fused molecular orbitals; Based on the excited state properties and the fused molecular orbitals, the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing are determined.
[0007] Optionally, determining the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing based on the excited-state properties and the fused molecular orbitals includes: Post-processing of the excited-state properties and the fused molecular orbitals yields the hole-centroid coordinates, electron-centroid coordinates, and the hole-electron spacing. The hole defect spacing and the electron defect spacing are determined based on the hole centroid coordinates and the electron centroid coordinates, respectively.
[0008] Optionally, determining the hole defect spacing and the electron defect spacing based on the hole centroid coordinates and the electron centroid coordinates respectively includes: Based on the coordinates of the hole centroid and the coordinates of the electron centroid, a set of spacing formulas is used to determine the hole defect spacing and the electron defect spacing, respectively. The set of spacing formulas includes: ; ; in, D hv The spacing between the cavities / defects. D ev The distance between the electronic defects is ( x h , y h , z h ) are the coordinates of the centroid of the hole, ( x e , y e , z e ) are the coordinates of the electron's centroid, ( x v , y v , z v ) represents the coordinates of the defect center, wherein the coordinates of the defect center are determined during construction.
[0009] Optionally, determining the defect energy level depth based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing includes: The excitation feature type is determined based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing; The depth of the defect energy level is determined based on the excitation feature type.
[0010] Optionally, the excitation feature type includes local excitation features and charge transfer excitation features, and determining the excitation feature type based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing includes: When the hole-electron spacing is less than the local threshold for hole-electron spacing, and both the hole defect spacing and the electron defect spacing are less than the local threshold for defect spacing, the excitation feature type is the local excitation feature. When the hole-electron spacing is greater than or equal to the hole-electron spacing transfer threshold, and both the hole defect spacing and the electron defect spacing are greater than the defect spacing transfer threshold, the excitation feature type is the charge transfer excitation feature. Wherein, the local threshold for hole-electron spacing is less than the hole-electron spacing transfer threshold, and the local threshold for defect spacing is less than the defect spacing transfer threshold.
[0011] Optionally, the defect energy level depth includes deep energy levels and shallow energy levels, and determining the defect energy level depth according to the excitation feature type includes: When the excitation feature type is the local excitation feature, the defect energy level depth is the deep energy level; When the excitation feature type is the charge transfer excitation feature, the defect energy level depth is the shallow energy level.
[0012] In a second aspect, the present invention provides a defect energy level depth determination device, comprising: A construction module is used to construct a unit cell structure for a three-dimensional semiconductor material to be tested containing specific defects, and to optimize the unit cell structure to obtain a low-energy stable unit cell structure. The spacing module is used to determine the hole-electron spacing, hole defect spacing, and electron defect spacing of the low-energy stable unit cell structure based on time-dependent density functional theory. The judgment module is used to determine the defect energy level depth based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing.
[0013] Thirdly, the present invention provides an electronic device, including a memory and a processor; The memory is used to store computer programs; The processor is configured to implement the defect energy level depth determination method as described in the first aspect when executing the computer program.
[0014] Fourthly, the present invention provides a computer-readable storage medium storing a computer program that, when executed by a processor, implements the defect energy level depth determination method as described in the first aspect.
[0015] The beneficial effects of the defect energy level depth determination method, apparatus, equipment, and medium of the present invention are: A unit cell structure is constructed for a three-dimensional semiconductor material containing specific defects. This constructed unit cell structure also contains specific defects. Structural optimization of the unit cell structure yields a low-energy stable structure, providing a precise and reliable structural basis for subsequent spacing calculations. This avoids data deviations caused by unit cell instability and ensures the initial accuracy of the entire judgment process. Based on this, the hole-electron spacing, hole-defect spacing, and electron-defect spacing are determined using time-dependent density functional theory. This directly captures the key spatial distribution characteristics of electrons and holes in the excited state, accurately obtaining the core parameters required to determine the defect energy level depth without relying on complex experimental preparation and testing procedures. Furthermore, based on the above three spacing data, the defect energy level depth of a specific defect can be quickly and accurately determined by analyzing the localization or charge transfer characteristics of electrons and holes. This saves the high cost and long cycle of traditional experimental methods and establishes a direct correlation between defect microstructure and energy level characteristics, providing an efficient and feasible basis for semiconductor material screening and device performance evaluation. Attached Figure Description
[0016] Figure 1 A flowchart illustrating the defect energy level depth determination method provided in an embodiment of the present invention; Figure 2 A schematic diagram of the unit cell structure provided in an embodiment of the present invention; Figure 3 A schematic diagram of a low-energy stable unit cell structure provided in an embodiment of the present invention; Figure 4 This is a schematic diagram of the defect energy level depth determination device provided in an embodiment of the present invention; Figure 5 This is a schematic diagram of the structure of an electronic device provided in an embodiment of the present invention. Detailed Implementation
[0017] To make the above-mentioned objects, features, and advantages of the present invention more apparent and understandable, specific embodiments of the present invention will be described in detail below with reference to the accompanying drawings. Although some embodiments of the present invention are shown in the drawings, it should be understood that the present invention can be implemented in various forms and should not be construed as limited to the embodiments set forth herein. Rather, these embodiments are provided to provide a more thorough and complete understanding of the present invention. It should be understood that the accompanying drawings and embodiments of the present invention are for illustrative purposes only and are not intended to limit the scope of protection of the present invention.
[0018] It should be understood that the various steps described in the method embodiments of the present invention may be performed in different orders and / or in parallel. Furthermore, the method embodiments may include additional steps and / or omit the steps shown. The scope of the present invention is not limited in this respect.
[0019] The term "comprising" and its variations as used herein are open-ended, meaning "including but not limited to"; the term "based on" means "at least partially based on"; the term "one embodiment" means "at least one embodiment"; the term "another embodiment" means "at least one additional embodiment"; the term "some embodiments" means "at least some embodiments"; and the term "optionally" means "optional embodiments". Definitions of other terms will be given in the following description. It should be noted that the concepts of "first," "second," etc., mentioned in this invention are used only to distinguish different devices, modules, or units, and are not intended to limit the order of functions performed by these devices, modules, or units or their interdependencies.
[0020] It should be noted that the terms "a" and "a plurality of" used in this invention are illustrative rather than restrictive. Those skilled in the art should understand that, unless otherwise expressly indicated in the context, they should be understood as "one or more".
[0021] The names of the messages or information exchanged between the multiple devices in the embodiments of the present invention are for illustrative purposes only and are not intended to limit the scope of these messages or information.
[0022] like Figure 1 As shown, an embodiment of the present invention provides a method for determining the depth of a defect energy level, comprising: A unit cell structure is constructed for a three-dimensional semiconductor material containing specific defects, and the unit cell structure is optimized to obtain a low-energy stable unit cell structure.
[0023] For example, bulk SiC material can be selected as the research object to simulate and verify the defect energy level depth judgment method. Electronic structure simulation software, such as ERETCAD.DEF, can be used to construct an N×N×N three-dimensional supercell. A specific defect (Si vacancy defect) is created by removing a Si atom from the cell, thus completing the construction of a cell structure containing the specific defect. The cell structure containing the specific defect is shown below. Figure 2 As shown. Subsequently, the PBEsol functional was selected to optimize the structure of the SiC unit cell containing Si vacancies. By adjusting the spatial positions of the atoms within the unit cell, the energy of the unit cell system was minimized, ultimately yielding a low-energy stable unit cell structure, as shown in the figure. Figure 3 As shown. Among them, Figure 2 and Figure 3In the diagram, a, b, and c are three unit cell basis vectors. The blue units are silicon atoms, the brown units are carbon atoms, and the cuboid framework is a simulated unit cell, which is a parallelepiped defined by the unit cell basis vectors. By applying periodic boundary conditions to it, it is repeated infinitely in three-dimensional space to simulate macroscopic bulk materials.
[0024] In this embodiment, "constructing a unit cell structure for the three-dimensional semiconductor material to be tested, which contains specific defects" is the foundation for all subsequent calculations and judgments. Its core feature is the accurate replication of the defect morphology of the target material, ensuring that the simulated system is consistent with the defect state of the actual material. The core feature of "structure optimization" is to obtain a stable structure through the principle of energy minimization, avoiding distortion of subsequent calculation results due to instability of the unit cell structure. The connection between the two is that constructing the unit cell provides the computational object, while structure optimization improves the reliability of the computational object, laying a solid structural foundation for subsequent energy level depth judgment. Through software construction and theoretical optimization, a realistic defect unit cell model can be obtained without a complex experimental preparation process, significantly reducing research costs. At the same time, the optimized stable structure ensures the accuracy of subsequent calculation data.
[0025] Based on time-dependent density functional theory, the hole-electron spacing, hole-defect spacing, and electron-defect spacing of the low-energy stable unit cell structure are determined.
[0026] Specifically, taking the low-energy stable SiC unit cell containing Si vacancies obtained in the above embodiments as the research object, time-dependent density functional theory (TDDFT) is used as the core calculation method to perform excited-state correlation calculations on this unit cell system. By simulating the electron transition process in the excited state using the TDDFT method, fully considering electron-hole interactions and atomic configuration relaxation in the excited state, key data reflecting the spatial distribution of electrons and holes are extracted from the calculation results. This leads to the derivation of the hole-electron spacing, hole-defect spacing, and electron-defect spacing. The hole-electron spacing refers to the distance between holes and electrons, the hole-defect spacing refers to the distance between holes and defects, and the electron-defect spacing refers to the distance between electrons and defects.
[0027] For example, time-dependent density functional theory (TDDFT) is a computational method for studying the excited-state electronic behavior of semiconductor materials. It is an important technique in computational materials science and plays a core computational support role in this invention. Unlike traditional static calculation methods based on density functional theory (DFT), TDDFT can dynamically and directly simulate the real response process of semiconductor defects under external excitations such as light or electricity. Its key advantage lies in fully considering the interaction between electrons and holes in the excited state, as well as the relaxation effect of atomic configuration due to excitation. This makes the calculation results more closely resemble the actual working state of the material. In the defect energy level depth judgment process of this invention, the core role of TDDFT is to accurately calculate key data such as the excited-state configuration function and molecular orbitals of semiconductor systems containing specific defects (such as vacancies, interstitial atoms, etc.) by setting parameters such as the basis set and the number of excited-state calculations. These data are the basis for subsequently deriving the centroid coordinates of electrons and holes, calculating the centroid spacing and distance from the defect center, and ultimately providing a reliable quantitative basis for distinguishing between shallow and deep energy level defects. Compared to traditional experimental characterization techniques that rely on complex sample preparation, have long cycles, and are costly, the TDDFT-based computational scheme is not only easy to operate but also significantly reduces research costs. At the same time, it optimizes the accuracy of theoretical calculations, helps to establish a direct correlation between the microstructure of semiconductor defects and macroscopic energy level characteristics, and provides an efficient tool for revealing the impact mechanism of defects on device performance and guiding the optimization of material defect engineering.
[0028] In this embodiment, the core feature of "time-dependent density functional theory" is its ability to dynamically simulate the real response process of excited-state electrons, which is more in line with actual physical scenarios compared to traditional static calculation methods. The core feature of the three spacing data is that they quantitatively reflect the spatial positional relationship between electrons, holes, and defects, and are key quantitative indicators for subsequent determination of energy level depth. Utilizing theoretical calculations to replace complex experimental tests not only significantly shortens the research cycle and reduces testing costs, but also directly obtains atomic-scale quantitative data, providing a reliable basis for subsequent accurate judgments.
[0029] The defect energy level depth is determined based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing.
[0030] Specifically, the depth of the defect energy level can be determined based on the hole-electron spacing, hole-defect spacing, and electron-defect spacing. If the hole-electron spacing is small, it indicates that no long-range charge separation occurred after excitation, and the charge only moves within a local spatial range, a typical characteristic of local excitation. Furthermore, if the hole-defect spacing and electron-defect spacing are also small, it proves that the holes and electrons are strongly bound near the defect. This indicates that the defect state wavefunction has extremely weak coupling with the band edge state and exhibits high locality, thus classifying the defect as a deep-level defect. If the hole-electron spacing, hole-defect spacing, and electron-defect spacing are all large, it indicates that long-range charge separation occurred after excitation, a characteristic of charge transfer excitation. This reflects a weak binding effect of the defect local potential on the charge carriers, and a strong coupling between the defect state wavefunction and the extended band edge state, thus classifying the defect as a shallow-level defect.
[0031] In this embodiment, a unit cell structure is constructed for the three-dimensional semiconductor material to be tested, which contains specific defects. The constructed unit cell structure also contains specific defects. The unit cell structure is optimized to obtain a low-energy stable unit cell structure, which provides an accurate and reliable structural basis for subsequent spacing calculations. This avoids subsequent data deviations caused by unit cell structure instability and ensures the initial accuracy of the entire judgment process. Based on this, the hole-electron spacing, hole-defect spacing, and electron-defect spacing are determined based on time-dependent density functional theory. This can directly capture the key spatial distribution characteristics of electrons and holes in the excited state and accurately obtain the core parameters required to determine the defect energy level depth without relying on complex experimental preparation and testing procedures. Furthermore, based on the above three spacing data, the defect energy level depth of a specific defect can be quickly and accurately determined by analyzing the localization or charge transfer characteristics of electrons and holes. This not only saves the high cost and long cycle of traditional experimental methods but also establishes a direct correlation between defect microstructure and energy level characteristics, providing an efficient and feasible basis for semiconductor material screening and device performance evaluation.
[0032] Optionally, determining the hole-electron spacing, hole-defect spacing, and electron-defect spacing of the low-energy stable unit cell structure based on time-dependent density functional theory includes: Based on the time-dependent density functional theory, the excited state properties and molecular orbitals are determined by calculating the number of excited states using a pre-defined basis set and excited states. The basis vector information of the low-energy stable unit cell structure is added to the molecular orbitals to obtain fused molecular orbitals; Based on the excited state properties and the fused molecular orbitals, the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing are determined.
[0033] Specifically, based on the electronic structure characteristics of Si and C atoms in SiC materials, suitable basis sets (such as hybrid basis sets optimized for light and heavy elements) can be selected, and the number of excited-state calculations can be set according to research needs. The excited-state properties (including excited-state configuration functions, transition dipole moments, etc.) and molecular orbital data of the unit cell can be obtained through TDDFT calculations. Subsequently, basis vector information, including the x, y, and z components of the unit cell basis vectors in Cartesian coordinates, is extracted from the structure-optimized unit cell data. This basis vector information is then added to the aforementioned molecular orbital data to form fused molecular orbitals (integrating unit cell structure information and electronic orbital information). Combining the obtained excited-state properties and fused molecular orbitals, the hole-electron spacing, hole-defect spacing, and electronic defect spacing are derived through data integration and calculation.
[0034] In this embodiment, the core feature of "setting the basis set and the number of excited states" is to provide a reasonable parameter configuration for TDDFT calculations, ensuring the accuracy of excited state properties and molecular orbital calculations. The core feature of "adding basis vector information to obtain fused molecular orbitals" is to supplement the spatial structure information of the unit cell, making the molecular orbital data more closely match the three-dimensional spatial characteristics of the actual unit cell. The core feature of "determining three spacings based on excited state properties and fused molecular orbitals" is to integrate electronic behavior information and spatial structure information to achieve accurate calculation of quantized spacings. By refining the specific operational steps of TDDFT calculations, the core parameters and data processing requirements of each step are clarified, effectively reducing calculation errors caused by improper parameter settings or missing data, further improving the accuracy of spacing data, and providing a higher quality basis for subsequent energy level determination.
[0035] Optionally, determining the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing based on the excited-state properties and the fused molecular orbitals includes: Post-processing of the excited-state properties and the fused molecular orbitals yields the hole-centroid coordinates, electron-centroid coordinates, and the hole-electron spacing. The hole defect spacing and the electron defect spacing are determined based on the hole centroid coordinates and the electron centroid coordinates, respectively.
[0036] Specifically, after obtaining the excited state properties and fused molecular orbitals, these data are post-processed to obtain the hole centroid coordinates, electron centroid coordinates, and the hole-electron spacing. Then, using the hole centroid coordinates and electron centroid coordinates as core data, and combining them with the defect center coordinates, the hole-defect spacing and electron-defect spacing are determined by spatial distance calculation methods.
[0037] In this embodiment, the core feature of "post-processing" is the extraction of key centroid coordinates and hole-electron spacing from excited-state properties and fused molecular orbitals, which is a crucial step in transforming raw data into useful information. The core feature of "determining the spacing between two defects based on centroid coordinates" is the use of the spatial positioning function of centroid coordinates to quantify the spatial distance between charge carriers and defects. Through a standardized post-processing workflow, core parameters reflecting the spatial distribution of electrons and holes can be accurately extracted, avoiding information redundancy interference from the raw data. At the same time, the calculation method based on centroid coordinates makes the acquisition of defect spacing more logical and traceable, improving the reliability of the data.
[0038] Optionally, determining the hole defect spacing and the electron defect spacing based on the hole centroid coordinates and the electron centroid coordinates respectively includes: Based on the coordinates of the hole centroid and the coordinates of the electron centroid, a set of spacing formulas is used to determine the hole defect spacing and the electron defect spacing, respectively. The set of spacing formulas includes: ; ; in, D hv The spacing between the cavities / defects. D ev The distance between the electronic defects is ( x h , y h , z h ) are the coordinates of the centroid of the hole, ( x e , y e , z e ) are the coordinates of the electron's centroid, ( x v , y v , z v ) represents the coordinates of the defect center, wherein the coordinates of the defect center are determined during construction.
[0039] Specifically, based on the coordinates of the hole and electron centroids, a set of spacing formulas is used to calculate the hole defect spacing and the electron defect spacing. The defect center coordinates are the pre-determined coordinates when constructing a unit cell containing Si vacancies (i.e., the theoretical coordinates of the removed Si atoms in the original unit cell). In this embodiment, the formulaic calculation method standardizes and unambiguously obtains the defect spacing, avoiding errors caused by subjective estimation. Simultaneously, the pre-determined defect center coordinates ensure the stability of the calculation benchmark, making the spacing data for different materials and different defects comparable, and providing a unified quantitative standard for subsequent excitation characteristic judgment.
[0040] Optionally, determining the defect energy level depth based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing includes: The excitation feature type is determined based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing; The depth of the defect energy level is determined based on the excitation feature type.
[0041] Specifically, the three spacing data are first comprehensively analyzed: the spacing between holes and electrons is small, and both are close to the defect center, indicating that long-range charge separation did not occur after excitation, and the electrons and holes mainly move near the defect. Based on this, the excitation characteristic type of the system is determined. Subsequently, based on the determined excitation characteristic type and combined with the physical laws of semiconductor defect energy levels, the energy level depth of the defect is further deduced. In this embodiment, the complex energy level depth determination is broken down into two progressive steps, reducing the difficulty of direct judgment. At the same time, each step is supported by clear evidence, avoiding subjectivity and blindness in judgment, and improving the accuracy of the results.
[0042] Optionally, the excitation feature type includes local excitation features and charge transfer excitation features, and determining the excitation feature type based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing includes: When the hole-electron spacing is less than the local threshold for hole-electron spacing, and both the hole defect spacing and the electron defect spacing are less than the local threshold for defect spacing, the excitation feature type is the local excitation feature. When the hole-electron spacing is greater than or equal to the hole-electron spacing transfer threshold, and both the hole defect spacing and the electron defect spacing are greater than the defect spacing transfer threshold, the excitation feature type is the charge transfer excitation feature. Wherein, the local threshold for hole-electron spacing is less than the hole-electron spacing transfer threshold, and the local threshold for defect spacing is less than the defect spacing transfer threshold.
[0043] Specifically, based on extensive semiconductor defect research data and physical principles, local thresholds for hole-electron spacing, hole-electron spacing transfer thresholds, local thresholds for defect spacing, and defect spacing transfer thresholds are pre-defined. For example, for a SiC unit cell containing Si vacancies, if its hole-electron spacing is 1.755 Å, which is less than the local threshold for hole-electron spacing, and the hole-defect spacing (2.990 Å) and electron-defect spacing (4.237 Å) are both less than the local threshold for defect spacing, thus satisfying the judgment condition for local excitation characteristics, then the excitation characteristic type of the system is determined to be a local excitation characteristic. The judgment of charge transfer excitation characteristics is similar and will not be elaborated further here. In this embodiment, by using clearly defined thresholds and judgment conditions, the subjectivity and ambiguity of the excitation characteristic type judgment are avoided, making the judgment process repeatable and operable. At the same time, the reasonable setting of the thresholds ensures the consistency of the judgment results with semiconductor physical laws, providing a reliable premise for subsequent energy level depth judgment.
[0044] Optionally, the defect energy level depth includes deep energy levels and shallow energy levels, and determining the defect energy level depth according to the excitation feature type includes: When the excitation feature type is the local excitation feature, the defect energy level depth is the deep energy level; When the excitation feature type is the charge transfer excitation feature, the defect energy level depth is the shallow energy level.
[0045] Specifically, if the excitation characteristic type is determined to be a local excitation characteristic, according to the principles of semiconductor defect physics, local excitation indicates that electrons and holes are strongly bound by the defect, and the coupling between the defect state wavefunction and the band edge state is extremely weak, which conforms to the core characteristics of deep-level defects. Therefore, the energy level depth of the defect is determined to be deep. If the excitation characteristic type is determined to be a charge-transfer excitation characteristic, this characteristic indicates that electrons and holes are less bound by the defect, and long-range charge separation occurs after excitation. The coupling between the defect state wavefunction and the band edge extended state is strong, which conforms to the core characteristics of shallow-level defects. Therefore, the energy level depth of the defect is determined to be shallow. In this embodiment, through a clear correspondence, the qualitative excitation characteristic type is directly converted into a quantitative energy level depth result, simplifying the judgment process. At the same time, this correspondence is based on solid physical principles, ensuring the scientific nature and accuracy of the judgment results, and providing clear and reliable guidance for semiconductor material screening and device performance evaluation.
[0046] like Figure 4 As shown, an embodiment of the present invention provides a defect energy level depth determination device, comprising: A construction module is used to construct a unit cell structure for a three-dimensional semiconductor material to be tested containing specific defects, and to optimize the unit cell structure to obtain a low-energy stable unit cell structure. The spacing module is used to determine the hole-electron spacing, hole defect spacing, and electron defect spacing of the low-energy stable unit cell structure based on time-dependent density functional theory. The judgment module is used to determine the defect energy level depth based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing.
[0047] like Figure 5 As shown, an electronic device 500 provided in this embodiment of the invention includes a memory 510 and a processor 520; the memory 510 is used to store a computer program; the processor 520 is used to implement the defect energy level depth judgment method as described above when the computer program is executed.
[0048] Alternatively, an electronic device 500 includes a memory 510 and a processor 520 coupled to the memory 510; the memory 510 is configured to store a computer program; and the processor 520 is configured to perform the following operations when the computer program is executed: A unit cell structure is constructed for a three-dimensional semiconductor material containing specific defects, and the unit cell structure is optimized to obtain a low-energy stable unit cell structure. Based on time-dependent density functional theory, the hole-electron spacing, hole-defect spacing, and electron-defect spacing of the low-energy stable unit cell structure are determined. The defect energy level depth is determined based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing.
[0049] This invention provides a computer-readable storage medium storing a computer program. When the computer program is executed by a processor, it implements the defect energy level depth determination method described above.
[0050] Alternatively, a non-volatile computer-readable storage medium storing a computer program that, when executed by a processor, causes the processor to perform the following operations: A unit cell structure is constructed for a three-dimensional semiconductor material containing specific defects, and the unit cell structure is optimized to obtain a low-energy stable unit cell structure. Based on time-dependent density functional theory, the hole-electron spacing, hole-defect spacing, and electron-defect spacing of the low-energy stable unit cell structure are determined. The defect energy level depth is determined based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing.
[0051] Electronic device 500, which can serve as a server or client of the present invention, is described below as an example of a hardware device applicable to various aspects of the present invention. Electronic device 500 is intended to represent various forms of digital electronic computer devices, such as laptop computers, desktop computers, workstations, personal digital assistants, servers, blade servers, mainframe computers, and other suitable computers. Electronic device 500 can also represent various forms of mobile devices, such as personal digital processors, cellular phones, smartphones, wearable devices, and other similar computing devices. The components shown herein, their connections and relationships, and their functions are merely illustrative and are not intended to limit the implementation of the invention described and / or claimed herein.
[0052] Electronic device 500 includes a computing unit that can perform various appropriate actions and processes based on a computer program stored in read-only memory (ROM) or a computer program loaded from a storage unit into random access memory (RAM). The RAM may also store various programs and data required for device operation. The computing unit, ROM, and RAM are interconnected via a bus. Input / output (I / O) interfaces are also connected to the bus.
[0053] Those skilled in the art will understand that all or part of the processes in the above embodiments can be implemented by a computer program instructing related hardware. The program can be stored in a computer-readable storage medium, and when executed, it can include the processes of the embodiments of the above methods. The storage medium can be a magnetic disk, optical disk, read-only memory (ROM), or random access memory (RAM), etc. In this application, the units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the units can be selected to achieve the purpose of the embodiments of the present invention according to actual needs. Furthermore, the functional units in the various embodiments of the present invention can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated units can be implemented in hardware or as software functional units.
[0054] While the present invention has been disclosed above, its scope of protection is not limited thereto. Those skilled in the art can make various changes and modifications without departing from the spirit and scope of the present invention, and all such changes and modifications will fall within the scope of protection of the present invention.
Claims
1. A method for determining the depth of a defect energy level, characterized in that, include: A unit cell structure is constructed for a three-dimensional semiconductor material containing specific defects, and the unit cell structure is optimized to obtain a low-energy stable unit cell structure. Based on time-dependent density functional theory, the hole-electron spacing, hole-defect spacing, and electron-defect spacing of the low-energy stable unit cell structure are determined. The defect energy level depth is determined based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing.
2. The defect energy level depth determination method according to claim 1, characterized in that, The determination of the hole-electron spacing, hole-defect spacing, and electron-defect spacing of the low-energy stable unit cell structure based on time-dependent density functional theory includes: Based on the time-dependent density functional theory, the excited state properties and molecular orbitals are determined by calculating the number of excited states using a pre-defined basis set and excited states. The basis vector information of the low-energy stable unit cell structure is added to the molecular orbitals to obtain fused molecular orbitals; Based on the excited state properties and the fused molecular orbitals, the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing are determined.
3. The defect energy level depth determination method according to claim 2, characterized in that, The step of determining the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing based on the excited-state properties and the fused molecular orbitals includes: Post-processing of the excited-state properties and the fused molecular orbitals yields the hole-centroid coordinates, electron-centroid coordinates, and the hole-electron spacing. The hole defect spacing and the electron defect spacing are determined based on the hole centroid coordinates and the electron centroid coordinates, respectively.
4. The defect energy level depth determination method according to claim 3, characterized in that, The step of determining the hole defect spacing and the electron defect spacing based on the hole centroid coordinates and the electron centroid coordinates, respectively, includes: Based on the coordinates of the hole centroid and the coordinates of the electron centroid, a set of spacing formulas is used to determine the hole defect spacing and the electron defect spacing, respectively. The set of spacing formulas includes: ； ； in, D hv The spacing between the cavities / defects. D ev The distance between the electronic defects is ( x h , y h , z h ) are the coordinates of the centroid of the hole, ( x e , y e , z e ) are the coordinates of the electron's centroid, ( x v , y v , z v ) represents the coordinates of the defect center, wherein the coordinates of the defect center are determined during construction.
5. The defect energy level depth determination method according to claim 1, characterized in that, The step of determining the defect energy level depth based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing includes: The excitation feature type is determined based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing; The depth of the defect energy level is determined based on the excitation feature type.
6. The defect energy level depth determination method according to claim 5, characterized in that, The excitation feature types include local excitation features and charge transfer excitation features. Determining the excitation feature type based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing includes: When the hole-electron spacing is less than the local threshold for hole-electron spacing, and both the hole defect spacing and the electron defect spacing are less than the local threshold for defect spacing, the excitation feature type is the local excitation feature. When the hole-electron spacing is greater than or equal to the hole-electron spacing transfer threshold, and both the hole defect spacing and the electron defect spacing are greater than the defect spacing transfer threshold, the excitation feature type is the charge transfer excitation feature. Wherein, the local threshold for hole-electron spacing is less than the hole-electron spacing transfer threshold, and the local threshold for defect spacing is less than the defect spacing transfer threshold.
7. The defect energy level depth determination method according to claim 6, characterized in that, The defect energy level depth includes deep energy levels and shallow energy levels. Determining the defect energy level depth based on the excitation feature type includes: When the excitation feature type is the local excitation feature, the defect energy level depth is the deep energy level; When the excitation feature type is the charge transfer excitation feature, the defect energy level depth is the shallow energy level.
8. A device for determining the depth of a defect energy level, characterized in that, include: A construction module is used to construct a unit cell structure for a three-dimensional semiconductor material to be tested containing specific defects, and to optimize the unit cell structure to obtain a low-energy stable unit cell structure. The spacing module is used to determine the hole-electron spacing, hole defect spacing, and electron defect spacing of the low-energy stable unit cell structure based on time-dependent density functional theory. The judgment module is used to determine the defect energy level depth based on the hole-electron spacing, the hole-defect spacing, and the electron-defect spacing.
9. An electronic device, characterized in that, Including memory and processor; The memory is used to store computer programs; The processor is configured to implement the defect energy level depth determination method as described in any one of claims 1 to 7 when executing the computer program.
10. A computer-readable storage medium, characterized in that, The storage medium stores a computer program, which, when executed by a processor, implements the defect energy level depth determination method as described in any one of claims 1 to 7.