Microscopic confirmation method and device of LET, electronic equipment and storage medium

Abstract

The invention provides an LET microscopic confirmation method and device, electronic equipment and a storage medium, and relates to the technical field of semiconductor data processing, and the method comprises the steps: setting initial conditions of a semiconductor material and charged particles; simulating the movement of the charged particles in the semiconductor material based on a time-dependent density functional theory to obtain a simulation result; and determining the LET according to the simulation result. The accurate setting of the initial condition provides a reliable input basis for the simulation process, and the TDDFT-based simulation process can truly restore the interaction mechanism of the charged particles and the semiconductor material from the microscopic level, thereby avoiding the defect of lack of electronic structure information in the calculation of the traditional empirical formula. And LET is determined through directional analysis of a simulation result, so that the accuracy and scientificity of LET calculation are remarkably improved, and powerful theoretical support is provided for engineering application such as radiation hardening design of semiconductor devices and research and development of radiation protection materials.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of semiconductor data processing, in particular to a LET microscopic confirmation method and device, electronic equipment and storage medium. BACKGROUND

[0002] The space radiation background refers to the radiation environment from space, which includes cosmic rays, solar particle events (SPEs), galactic cosmic rays (GCRs) and radiation captured by the Earth's magnetosphere. These radiations have a significant impact on electronic devices, including semiconductor devices, operating in space. Linear energy transfer (LET) is an important parameter describing the energy deposition of charged particles in a medium, which is defined as the average energy of particles transferred to atoms in the medium per unit path length. The unit of LET is usually keV / μm, which reflects the ionization density of particles in the medium. In space exploration and nuclear energy applications, semiconductor devices will be exposed to high-LET radiation environments. By studying and testing the effects of LET on device performance, engineers can design more radiation-resistant devices to improve their reliability and lifetime.

[0003] In the related art, LET calculation mainly uses empirical formulas (such as Bethe formula based on classical electromagnetic scattering theory, suitable for light elements and low-energy electrons) or Monte Carlo simulation, but the calculation results of these methods often lack electronic structure information, making it difficult to accurately reflect the energy transfer mechanism at the microscopic level. SUMMARY

[0004] The problem solved by the present application is that the results of existing methods lack electronic structure information and are difficult to accurately reflect the energy transfer mechanism at the microscopic level.

[0005] To solve the above problems, the present application provides a LET microscopic confirmation method and device, electronic equipment and storage medium.

[0006] In a first aspect, the present application provides a LET microscopic confirmation method, comprising: setting initial conditions of a semiconductor material and a charged particle; simulating the movement of the charged particle in the semiconductor material based on time-dependent density functional theory to obtain simulation results; determining LET according to the simulation results.

[0007] Optionally, the simulation results include trajectory data and kinetic energy change data; and the determination of LET according to the simulation results comprises: determine the LET according to the motion trajectory data and the kinetic energy change data.

[0008] Optionally, the determining the LET according to the motion trajectory data and the kinetic energy change data comprises: determining a unit path length according to the motion trajectory data; determining a particle transfer energy according to the kinetic energy change data; determining the LET according to the unit path length and the particle transfer energy.

[0009] Optionally, the simulating the motion of the charged particle in the semiconductor material based on the time-dependent density functional theory to obtain a simulation result comprises: simulating the motion of the charged particle in the semiconductor material based on the time-dependent density functional theory to obtain the kinetic energy change data; solving a Kohn-Sham equation and a classical Newton motion equation based on the time-dependent density functional theory to obtain the motion trajectory data.

[0010] Optionally, the solving the Kohn-Sham equation and the classical Newton motion equation based on the time-dependent density functional theory to obtain the motion trajectory data comprises: solving the Kohn-Sham equation based on the time-dependent density functional theory to obtain an interaction potential; obtaining the motion trajectory data based on the interaction potential in combination with the classical Newton motion equation.

[0011] Optionally, the initial conditions of the semiconductor material comprise an initial electronic state and a geometric structure.

[0012] Optionally, the initial conditions of the charged particle comprise a particle type, an initial energy, and an incident direction.

[0013] In a second aspect, the present application provides a micro-confirmation device of LET, comprising: an initial module configured to set initial conditions of a semiconductor material and a charged particle; a simulation module configured to simulate motion of the charged particle in the semiconductor material based on a time-dependent density functional theory to obtain a simulation result; a determination module configured to determine a LET according to the simulation result.

[0014] In a third aspect, the present application provides an electronic device comprising a memory and a processor. The memory is configured to store a computer program. The processor is configured to implement the LET micro-confirmation method according to the first aspect when executing the computer program.

[0015] In a fourth aspect, the present application provides a computer readable storage medium, wherein the computer readable storage medium stores a computer program, and when the computer program is executed by a processor, the LET micro-confirmation method according to the first aspect is implemented.

[0016] The LET micro-confirmation method, device, electronic equipment and storage medium of the present application have the following beneficial effects: The accurate setting of the initial condition provides a reliable input basis for the simulation process, the simulation process based on the time-dependent density functional theory can truly restore the interaction mechanism of the charged particle and the semiconductor material from the micro level, avoids the defects that the traditional empirical formula calculation lacks the electronic structure information, and then realizes the determination of the LET through the directional analysis of the simulation result, significantly improves the accuracy and scientificity of the LET calculation, and provides strong theoretical support for the engineering application such as the radiation hardening design of the semiconductor device and the research and development of the radiation protection material. BRIEF DESCRIPTION OF DRAWINGS

[0017] Figure 1 A flowchart of the LET micro-confirmation method provided by the embodiment of the present application is shown in the figure; Figure 2 A simulation geometry provided by the embodiment of the present application is shown in the figure; Figure 3 An energy change diagram of the simulation provided by the embodiment of the present application is shown in the figure; Figure 4 An LET change diagram of the simulation provided by the embodiment of the present application is shown in the figure; Figure 5 A structure diagram of the LET micro-confirmation device provided by the embodiment of the present application is shown in the figure; Figure 6 A structure diagram of the electronic equipment provided by the embodiment of the present application is shown in the figure. DETAILED DESCRIPTION

[0018] In order to make the above-mentioned purposes, features and advantages of the present application more obvious and easy to understand, the specific embodiments of the present application will be described in detail below with reference to the accompanying drawings. Although some embodiments of the present application are shown in the drawings, it should be understood that the present application can be implemented in various forms, and should not be interpreted as being limited to the embodiments described herein, on the contrary, these embodiments are provided to make the present application more thorough and complete. It should be understood that the drawings and embodiments of the present application are only for illustrative purposes, and are not used to limit the protection scope of the present application.

[0019] It should be understood that each of the steps recited in the method embodiments of the present application can be performed in different orders and / or in parallel. In addition, the method embodiments can include additional steps and / or omit performing the steps shown. The scope of the present application is not limited in this respect.

[0020] The term "comprises" and variations thereof such as "comprising" and "comprises" as used herein are open-ended, that is, "comprising but not limited to," and allow for the inclusion of additional steps, elements, components, etc. that are not recited. The terms "based on" and "based upon" are not exclusive and are open-ended, that is, "based on or based upon, at least in part." The term "one embodiment" is used herein to mean at least one embodiment. The term "another embodiment" is used herein to mean at least one additional embodiment. The term "some embodiments" is used herein to mean at least one some embodiment. The term "optional" is used herein to mean that the subsequently described feature or element can or cannot be employed in accordance with some embodiments. Related definitions are given throughout the detailed description. It is to be noted that the terms "first," "second," and the like are used merely as labels, and are not intended to impose numerical requirements on their objects. It is to be noted that the terms "a" and "an" and "the" and similar referents in the context of this disclosure are to be construed to cover both singular and plural items unless the context clearly indicates otherwise.

[0021] It should be noted that the terms "one," "plural" and "a plurality" as used herein are illustrative and not limiting, and it should be understood that, unless the context clearly indicates otherwise, "one" or "a plurality" is to be construed as "one or more."

[0022] The names of the messages or information exchanged between the devices in the embodiments of the present application are only for illustrative purposes, and are not intended to limit the scope of the messages or information.

[0023] As shown in the following Figure 1 A micro-confirmation method of LET provided by the embodiments of the present application includes: Setting initial conditions of semiconductor materials and charged particles.

[0024] Specifically, simulation software can be used for simulation. First, the initial conditions of semiconductor materials and charged particles need to be set to provide accurate input for subsequent simulation calculation. As shown in the following Figure 2 Figure 2 The simulation geometric diagram of a proton with one charge removed incident on a silicon material is shown. The parameters are set to 30.86 Å and 10.86 Å, respectively, which clearly shows the model structure after setting the initial conditions: the hydrogen atom is placed at a certain distance from the surface of the silicon material, and the charge is +1 (one charge removed). The incident direction is set to be vertical downward, and the motion trajectory will pass through the center high symmetry point region of the silicon material.

[0025] Based on the time-dependent density functional theory, the motion of the charged particles in the semiconductor material is simulated to obtain the simulation results.

[0026] ​Specifically, Time-Dependent Density Functional Theory (TDDFT) is a quantum mechanical method, also known as a first-principles calculation method, for studying the properties of an electronic system in the process of time evolution. TDDFT is based on the framework of Density Functional Theory (DFT) and links the ground state properties of an electronic system to the properties in the process of time evolution. In TDDFT, the ground state properties of an electronic system are determined by the electron density and the exchange correlation potential, while the time evolution properties are described by solving the time-dependent Kohn-Sham equation. Therefore, the ionization effect of a semiconductor can be simulated by TDDFT, the calculation of LET can be completed by extracting key calculation parameters and post-processing based on the initial conditions set above. Based on the above initial conditions, the time-dependent density functional theory is used to solve the related equations under the theoretical framework by means of professional calculation software, and the interaction process between protons and electrons and ions inside single crystal silicon is captured in real time. The motion states such as scattering and deceleration of protons are simulated, and the simulation results containing the motion characteristics and energy changes of protons are obtained. The quantum mechanical advantages of TDDFT are fully utilized to restore the microscopic interaction process. As shown in Figure 3 Figure 3 The system changes of the incident particle, i.e. the charged particle, i.e. the proton, in the process of passing through the silicon material are shown. The horizontal axis is displacement, and the vertical axis is energy. The incident particle is 1 keV-proton, and the hydrogen atom is 1 keV-H. The figure contains four key curves, which correspond to electronic excited energy, target atom kinetic energy, projectile kinetic energy, and force of projectile, respectively. The kinetic energy curve of the incident particle gradually decreases with time, which intuitively reflects the deceleration process of the incident particle in the material and embodies the process of energy transfer from the incident particle to the material. The fluctuation of the electronic excited energy curve reflects the change in the interaction strength between the incident particle and the electrons of the silicon material. The change of the target atom kinetic energy curve reflects the energy absorption of the silicon atoms under the impact of the incident particle. The force curve of the incident particle shows the dynamic change of the microscopic force acting on it in the process of motion. These curves together constitute the core results of the simulation motion process and completely restore the microscopic interaction mechanism between the charged particle and the semiconductor material.

[0027] According to the simulation results, the LET is determined.

[0028] ​Specifically, the simulation results obtained above are subjected to targeted data extraction, focusing on the energy transfer information and path-related data of the charged particles moving in the single crystal silicon. According to the physical definition of LET, the extracted data are processed and analyzed by the calculation software, and finally the LET value of the single crystal silicon under the irradiation condition of the charged particles is obtained, realizing the effective conversion from the simulation data to the target parameters. As shown in Figure 4 , Figure 4 The LET variation of charged particles and neutral hydrogen atoms of different energies incident on silicon material is shown in the figure. Different curves in the figure correspond to neutral hydrogen atoms (LET Of H - TDDFT) and charged particles (TLETOf H + -TDDFT), respectively. The abscissa can represent the initial energy of the charged particles, and the ordinate is the LET value (unit: keV / μm). Through the curve change, it can be observed intuitively that with the change of the initial energy of the charged particles, the LET value presents a specific change rule, and the LET value of the neutral hydrogen atom is significantly different from that of the charged particle (due to the difference in energy transfer efficiency caused by the difference in charge amount). The figure presents the calculation results of LET in a visual way, not only verifies the effectiveness of the calculation method of this step, but also provides an intuitive reference for the change rule of LET under different irradiation conditions, helping the subsequent analysis of the radiation response characteristics of semiconductor materials.

[0029] In this embodiment, the accurate setting of the initial condition provides a reliable input basis for the simulation process. The simulation process based on the time-dependent density functional theory can truly restore the interaction mechanism of the charged particles and the semiconductor material from the microscopic level, avoiding the defects of the traditional empirical formula calculation lacking electronic structure information. Then, through the directional analysis of the simulation results, the LET is determined, which significantly improves the accuracy and scientificity of the LET calculation, and provides strong theoretical support for the radiation hardening design of semiconductor devices, the research and development of radiation protection materials and other engineering applications.

[0030] Optionally, the simulation results include motion trajectory data and kinetic energy change data; and the determining the LET according to the simulation results comprises: determining the LET according to the motion trajectory data and the kinetic energy change data.

[0031] Specifically, based on the simulation of the movement of electrons in silicon material by time-dependent density functional theory, the simulation results obtained include two types of core data: one is the motion trajectory data, which records in detail the scattering, deceleration and stopping process of electrons in the particles inside the silicon material, such as the key information of spatial coordinates, motion direction at different times, etc.; the other is the kinetic energy change data, which directly reflects the kinetic energy values and change amplitudes of electrons at different stages of the movement process. In determining the LET, the two types of data are the core basis, among which the motion trajectory data can accurately reflect the actual motion path characteristics of electrons in the silicon material, and the kinetic energy change data is directly related to the total amount of energy transferred by the electrons to the silicon material. Both of them are indispensable and provide key data support for accurate calculation of LET. The beneficial effects of the embodiment are: the specific types of simulation results are clearly defined, making the basis for LET calculation more clear and specific, and avoiding calculation deviation caused by ambiguous simulation results; at the same time, the motion trajectory data and the kinetic energy change data correspond to the path and energy core elements required for LET calculation respectively, and the clear combination of the two ensures the pertinence and reliability of the LET calculation, further improving the accuracy of the calculation results.

[0032] Optionally, the LET is determined according to the motion trajectory data and the kinetic energy change data, including: determining a unit path length according to the motion trajectory data; determining a particle transfer energy according to the kinetic energy change data; determining the LET according to the unit path length and the particle transfer energy.

[0033] Specifically, the total length of the actual motion path of the charged particle in the semiconductor material is extracted from the motion trajectory data, and the unit path length is calculated in combination with the effective action thickness of the semiconductor material; the initial kinetic energy before the charged particle enters and the final kinetic energy after the charged particle passes through the semiconductor material are extracted from the kinetic energy change data, and the difference between the two is the particle transfer energy; finally, the LET can be obtained by the average value of the energy transferred by the particle to the material per unit path length in the material, so according to LET=de / dx, e is the particle transfer energy, and x is the unit path length. The LET value is calculated. The beneficial effects of the embodiment are: the LET calculation process is divided into specific parameter determination steps, making the calculation logic clearer and easier to understand, and each step has specific data support, reducing subjective errors; the accurate determination of the unit path length and the particle transfer energy ensures the accuracy and repeatability of the LET calculation results from the source, meeting the rigorous requirements of parameter calculation in engineering applications.

[0034] Optionally, the movement of the charged particle in the semiconductor material is simulated based on the time-dependent density functional theory to obtain simulation results, including: Based on the time-dependent density functional theory, the motion of the charged particles in the semiconductor material is simulated to obtain the kinetic energy change data. Based on the time-dependent density functional theory, the Kohn-Sham equation and the classical Newtonian equation of motion are solved to obtain the motion trajectory data.

[0035] Specifically, based on time-dependent density functional theory, relevant computational software is used to simulate the motion of charged particles in semiconductor materials. The software monitors the kinetic energy of protons in real time at different stages of motion, recording the changes in kinetic energy over time to obtain kinetic energy change data. Simultaneously, within the same time-dependent density functional theory framework, the software solves the Kohn-Sham equation and the classical Newtonian equations of motion to obtain trajectory data. The beneficial effects of this embodiment are: it clarifies the specific acquisition paths for kinetic energy change data and trajectory data; the collaborative solution of the Kohn-Sham equation and the classical Newtonian equations of motion fully combines the microscopic descriptive advantages of quantum mechanics with the ability of classical mechanics to characterize motion laws, ensuring the authenticity of the trajectory data; furthermore, the real-time monitoring and acquisition of kinetic energy change data accurately reflects the energy transfer process, and the collaborative acquisition of both further improves the reliability of the simulation results, laying a solid foundation for the accurate calculation of LET (Light Response Time).

[0036] Optionally, the step of solving the Kohn-Sham equations and classical Newtonian equations of motion based on the time-dependent density functional theory to obtain the motion trajectory data includes: Based on the time-dependent density functional theory, the Kohn-Sham equation is solved to obtain the interaction potential; Based on the interaction potential and combined with the classical Newtonian equations of motion, the motion trajectory data is obtained.

[0037] Specifically, within the same time-dependent density functional theory framework, the Kohn-Sham equation is solved using computational software to obtain the energy state and interaction potential information of the electronic system. This interaction potential information is then used as a key input, combined with the classical Newtonian equations of motion, and the mass parameter of the proton is substituted to obtain information such as the spatial coordinates and direction of motion of the proton at different times. This information is then integrated to form motion trajectory data.

[0038] Optionally, the Kohn-Sham equations include: ; in, To reduce Planck's constant, r For spatial coordinates, t For time, For the first i Time-dependent wavefunction of an electron Partial derivative with respect to time, For kinetic energy operator, For the Laplace operator, m e Let be the rest mass of the electron. V ext External potential energy Here, j represents the ion position, and j represents the ion index. V int It is the electron interaction potential. n This represents the electron density.

[0039] Optionally, the classical Newtonian equations of motion include: ; in, M J ( t ) is the first J The mass of each ion. R J ( t ) is the first J The spatial location of each ion, i.e., the trajectory data. F J ( t ) represents the microscopic force exerted on the J-th ion at time t.

[0040] Optionally, the initial conditions of the semiconductor material include the initial electronic state and geometry.

[0041] Optionally, the initial conditions of the charged particle include particle type, initial energy, and incident direction.

[0042] Specifically, the initial conditions for semiconductor materials include the initial electronic state and geometry, while the initial conditions for charged particles include particle type, initial energy, and incident direction. By defining the specific components of the initial conditions in detail, the setting of initial conditions becomes more standardized and comprehensive, avoiding deviations in simulation results caused by missing or ambiguous initial parameters. This ensures the consistency and repeatability of the simulation process, providing a reliable basic input for TDDFT-based motion simulation, and thus guaranteeing the reliability and accuracy of subsequent LET calculation results.

[0043] like Figure 5 As shown, an embodiment of the present invention provides a microscopic verification device for LET, comprising: The initialization module is used to set the initial conditions for semiconductor materials and charged particles; The simulation module is used to simulate the motion of the charged particles in the semiconductor material based on time-dependent density functional theory and obtain simulation results. determine LET according to the simulation result.

[0044] As shown in Figure 6 An electronic device 600 provided by an embodiment of the present application includes a memory 610 and a processor 620; the memory 610 is configured to store a computer program; the processor 620 is configured to implement the LET microscopic confirmation method as described above when executing the computer program.

[0045] Alternatively, an electronic device 600 includes a memory 610 and a processor 620 coupled to the memory 610; the memory 610 is configured to store a computer program; the processor 620 is configured to execute the following operations when executing the computer program: set initial conditions of a semiconductor material and a charged particle; simulate movement of the charged particle in the semiconductor material based on time-dependent density functional theory to obtain a simulation result; determine LET according to the simulation result.

[0046] A computer readable storage medium provided by an embodiment of the present application has a computer program stored thereon, and the computer program, when executed by a processor, implements the LET microscopic confirmation method as described above.

[0047] Alternatively, a non-volatile computer readable storage medium has a computer program stored thereon, and the computer program, when executed by a processor, causes the processor to execute the following operations: set initial conditions of a semiconductor material and a charged particle; simulate movement of the charged particle in the semiconductor material based on time-dependent density functional theory to obtain a simulation result; determine LET according to the simulation result.

[0048] An electronic device 600 that can be a server or a client of the present application will now be described, which is an example of a hardware device that can be applied to various aspects of the present application. The electronic device 600 is intended to represent various forms of digital electronic computer devices such as laptops, desktops, workstations, personal digital assistants, servers, blade servers, mainframes, and other appropriate computers. The electronic device 600 can also represent various forms of mobile devices such as personal digital processors, cellular telephones, smart phones, wearable devices, and other similar computing devices. The components shown here, their connections and relationships, and their functions, are meant to be examples only, and are not intended to limit implementations of the present application described and / or claimed in this document.

[0049] The electronic device 600 includes a computing unit that can perform various appropriate actions and processes in accordance with a computer program stored in a read only memory (ROM) or a computer program loaded from a storage unit into a random access memory (RAM). In the RAM, various programs and data required for device operation can also be stored. The computing unit, the ROM, and the RAM are connected to each other through a bus. An input / output (I / O) interface is also connected to the bus.

[0050] Those skilled in the art can understand that all or part of the processes in the above-mentioned embodiment methods can be completed by instructing relevant hardware through a computer program, and the program can be stored in a computer readable storage medium. When the program is executed, it can include the processes of the above-mentioned embodiment methods. The storage medium can be a magnetic disc, an optical disc, a read-only memory (ROM), a random access memory (RAM), or the like. In this application, the units described as separate components can or can not be physically separated, and the components shown as units can or can not be physical units, that is, they can be located in one place or distributed on multiple network units. Part or all of the units can be selected according to actual needs to achieve the purpose of the embodiment of the present application. In addition, the functional units in each embodiment of the present application can be integrated in one processing unit, or each unit can exist physically, or two or more units can be integrated in one unit. The integrated unit can be realized in the form of hardware or in the form of a software functional unit.

[0051] Although the present application is disclosed as above, the protection scope of the present application is not limited to this. Those skilled in the art can make various changes and modifications without departing from the spirit and scope of the present application, and these changes and modifications will fall within the protection scope of the present application.

Claims

1. A method for microscopic verification of LET, characterized in that, include: Set the initial conditions for the semiconductor material and charged particles; Based on time-dependent density functional theory, the motion of the charged particles in the semiconductor material was simulated, and simulation results were obtained. Based on the simulation results, LET is determined.

2. The microscopic verification method for LET according to claim 1, characterized in that, The simulation results include motion trajectory data and kinetic energy change data; determining the LET based on the simulation results includes: The LET is determined based on the motion trajectory data and the kinetic energy change data.

3. The microscopic verification method for LET according to claim 2, characterized in that, Determining the LET based on the motion trajectory data and the kinetic energy change data includes: Based on the motion trajectory data, determine the unit path length; Based on the kinetic energy change data, the energy transferred by the particles is determined; The LET is determined based on the unit path length and the particle transfer energy.

4. The method for microscopic verification of LET according to claim 2, characterized in that, The simulation of the motion of charged particles in the semiconductor material, based on time-dependent density functional theory, yields simulation results including: Based on the time-dependent density functional theory, the motion of the charged particles in the semiconductor material is simulated to obtain the kinetic energy change data. Based on the time-dependent density functional theory, the Kohn-Sham equation and the classical Newtonian equation of motion are solved to obtain the motion trajectory data.

5. The method for microscopic verification of LET according to claim 4, characterized in that, The motion trajectory data is obtained by solving the Kohn-Sham equations and classical Newtonian equations of motion based on the time-dependent density functional theory, including: Based on the time-dependent density functional theory, the Kohn-Sham equation is solved to obtain the interaction potential; Based on the interaction potential and combined with the classical Newtonian equations of motion, the motion trajectory data is obtained.

6. The method for microscopic verification of LET according to claim 1, characterized in that, The initial conditions of the semiconductor material include the initial electronic state and geometric structure.

7. The method for microscopic verification of LET according to claim 1, characterized in that, The initial conditions of the charged particles include particle type, initial energy, and incident direction.

8. A microscopic verification device for LET, characterized in that, include: The initialization module is used to set the initial conditions for semiconductor materials and charged particles; The simulation module is used to simulate the motion of the charged particles in the semiconductor material based on time-dependent density functional theory and obtain simulation results. The determination module is used to determine the LET based on the simulation results.

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 microscopic verification method for LET 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 that, when executed by a processor, implements the microscopic verification method for LET as described in any one of claims 1 to 7.

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