A simulation modeling method, apparatus and equipment for atomic layer deposition process

Abstract

This invention discloses a simulation modeling method, apparatus, and equipment for atomic layer deposition (ALD) processes, relating to the field of integrated circuit manufacturing. It addresses the problem in existing technologies that only quantify process parameters and cannot determine the evolution of surface morphology of different substrates over reaction time for different substrate structures. The method includes: defining the structural information of the multidimensional substrate to be deposited in the ALD process; describing the transport process of target molecules in the ALD process using multidimensional reaction-diffusion equations; describing the surface reaction mechanism of target molecules in the ALD process using the Langmuir adsorption principle; calculating the deposition rate at different locations on the surface of the multidimensional substrate based on the transport process and surface reaction mechanism; and determining the evolution of the surface morphology of the multidimensional substrate over deposition time and the change in deposition rate based on the deposition rate. This invention can simulate the changes in GPC, coverage, and deposition profile of the object to be deposited under different growth cycles.

Description

Technical Field

[0001] This invention relates to the field of integrated circuit manufacturing, and in particular to a method, apparatus and equipment for simulating and modeling atomic layer deposition processes. Background Technology

[0002] In advanced integrated circuit manufacturing processes, multiple exposure techniques such as Lithography Etch (LELE) and Self-aligned Double Patterning (SADP) are commonly used to obtain smaller pattern sizes in critical layers. Therefore, lithography, etching, and thin film deposition processes are often collectively referred to as the patterning transfer process. As integrated circuit manufacturing technology nodes advance to 14nm and below, the structures of new devices such as FinFETs and GAAFETs become increasingly complex, with ever-larger aspect ratios. Thin film deposition becomes crucial for uniform, void-free filling of structures such as stacked layers, high aspect ratio channels / vias, and steps. Traditional physical vapor deposition (PVD) and chemical vapor deposition (CVD) techniques are no longer sufficient to meet the film quality requirements for these structures.

[0003] Compared to thin film deposition processes such as PVD and CVD, atomic layer deposition (ALD) technology, due to the self-limiting nature of its surface reactions, can produce films with atomically precise thicknesses by accumulating and repeating this self-limiting process. It also exhibits good step coverage and thickness uniformity, and continuous growth can yield highly dense films. While ALD offers good conformality and step coverage, in ultra-small device GAA and high aspect ratio 3D NAND devices, current deposition process simulations only use one-dimensional diffusion equations to quantify process parameters. This makes it impossible to determine the evolution of surface morphology over reaction time for different substrate structures.

[0004] Therefore, there is an urgent need to provide a more reliable simulation modeling scheme for atomic layer deposition processes. Summary of the Invention

[0005] The purpose of this invention is to provide a simulation modeling method, apparatus, and equipment for atomic layer deposition processes, which solves the problem in the prior art that only quantifies process parameters and cannot determine the evolution of surface morphology of different substrates with reaction time for different substrate structures.

[0006] To achieve the above objectives, the present invention provides the following technical solution:

[0007] In a first aspect, the present invention provides a simulation modeling method for atomic layer deposition processes, the method comprising:

[0008] Define the structural information of the multidimensional substrate to be deposited in the atomic layer deposition process;

[0009] The transport process of target molecules in atomic layer deposition is described using multidimensional reaction-diffusion equations.

[0010] The surface reaction mechanism of the target molecules in the atomic layer deposition process is described using the Langmuir adsorption principle;

[0011] Based on the transport process of the target molecules and the surface reaction mechanism, the deposition rate at different locations on the surface of the multidimensional substrate was calculated.

[0012] The simulation results corresponding to the multidimensional substrate are determined based on the deposition rate; the simulation results include at least the evolution of the surface morphology of the multidimensional substrate with deposition time and the change of deposition rate.

[0013] Optionally, when the multidimensional substrate is a two-dimensional substrate, the multidimensional reaction-diffusion equation is a two-dimensional reaction-diffusion equation.

[0014] Optionally, the definition of the structural information of the multidimensional substrate to be deposited in the atomic layer deposition process specifically includes:

[0015] In advanced process nodes, for different deposition structures, the structural information of the two-dimensional substrate of the atomic layer deposition process is defined in a two-dimensional simulation space; the structural information is obtained by extracting the image contour.

[0016] Optionally, the target molecule is a precursor molecule and a reactant molecule in the atomic layer deposition process;

[0017] The description of the target molecule transport process in atomic layer deposition using multidimensional reaction-diffusion equations specifically includes:

[0018] When the multidimensional substrate is a two-dimensional substrate, the two-dimensional reaction-diffusion equation is used:

[0019]

[0020] The transport process of precursor molecules and reactant molecules in the atomic layer deposition process is described; the precursor molecules and reactant molecules in the atomic layer deposition process are all neutral particles.

[0021] Where n iLet represent the number density of precursor and reactant molecules, t represent the reaction time, x represent the horizontal axis, y represent the vertical axis, and D represent the molecular number density of precursor and reactant molecules. x and D y Let be the diffusion coefficients in the x and y directions, respectively, and α(t, x, y) be the adsorption loss term.

[0022] The two-dimensional reaction-diffusion equation was solved using the finite difference method to obtain the molecular number density values ​​of the precursor molecules and the reactant molecules at different locations on the substrate.

[0023] Optionally, the description of the surface reaction mechanism of the target molecules in the atomic layer deposition process using the Langmuir adsorption principle specifically includes:

[0024] Based on the Langmuir adsorption principle, the following formula is used:

[0025]

[0026] Describe the reaction process between precursor molecules and the substrate surface;

[0027] Among them, A g This indicates the precursor in the first half-reaction. This indicates the active reaction sites present on the substrate surface. Indicates that by A g and Active reactive groups formed by interaction on the substrate surface;

[0028] Formula used:

[0029]

[0030] Describe the reaction process by which reactant molecules react with substrate and precursor molecules to form reactants;

[0031] Among them, B g This indicates the co-reactant in the second half-reaction. This refers to the last film to grow.

[0032] Optionally, the calculation of the deposition rate at different locations on the surface of the multidimensional substrate based on the transport process of the target molecule and the surface reaction mechanism specifically includes:

[0033] Formula used:

[0034]

[0035] θ(t)=(1-f)θ A +fθ B

[0036]

[0037] Calculate the coverage functions of precursor and reactant molecules;

[0038] Where, θ i (t) represents the coverage function of precursor and reactant molecules, n i P represents the number density of precursor and reactant molecules. reaci P represents the reaction probability between the precursor molecule and the co-reactant molecule. reac s0 represents the average area of ​​the reaction site, and v represents the total reaction probability. thi denoted by the average molecular velocity, f represents the percentage of reaction sites in the entire ALD reaction process when the co-reactant molecule reacts with the active reactive group generated in the first half-reaction.

[0039] Formula used:

[0040]

[0041] The deposition rate of the atomic layer deposition process was calculated;

[0042] Where GPC(t) represents the deposition rate, ρ represents the density of the generated film, and M m This represents the average mass of a single thin film molecule.

[0043] Optionally, the simulation results corresponding to the multidimensional substrate are determined based on the deposition rate; the simulation results at least include the evolution of the surface morphology of the multidimensional substrate with deposition time and the change in deposition rate, specifically including:

[0044] Based on the deposition rate, the formula is used:

[0045]

[0046] To achieve simulation results for two-dimensional substrates under different simulation cycles;

[0047] in, The equation representing the evolution of the level set, d p This represents the diffusion rate during the evolution process. For the Dirac equation, For the velocity stopping equation, μ represents the coefficient of the distance regularization term, and div() represents the divergence calculation. This indicates gradient calculation. Let g represent the spatial coordinates of the substrate, and g represent the boundary detection function.

[0048] Compared with existing technologies, this invention provides a simulation modeling method for atomic layer deposition (ALD) processes. It defines the structural information of the multidimensional substrate to be deposited in the ALD process; describes the transport process of target molecules in the ALD process using multidimensional reaction-diffusion equations; describes the surface reaction mechanism of target molecules in the ALD process using the Langmuir adsorption principle; calculates the deposition rate at different locations on the surface of the multidimensional substrate based on the transport process of target molecules and the surface reaction mechanism; and determines the evolution of the surface morphology of the multidimensional substrate with deposition time and the change in deposition rate based on the deposition rate. This invention starts from the transport process and surface reaction mechanism of precursor and reactant molecules in the ALD process. Based on the structural information of different objects to be deposited, and using multidimensional reaction-diffusion equations, the Langmuir adsorption principle, and corresponding evolution methods, it simulates the changes in GPC, coverage, and deposition profile of the objects to be deposited under different growth cycles. Based on the simulation results, it optimizes process parameters, thereby assisting in the development of ALD processes in advanced process nodes. Because it is possible to simulate the deposition of different substrate structures using atomic layer deposition (ALD) processes at advanced process nodes, the simulation results can be used to assist in the development of ALD processes, thereby greatly reducing R&D costs, shortening the R&D cycle, and guiding the improvement of manufacturing processes.

[0049] In a second aspect, the present invention provides a simulation modeling apparatus for atomic layer deposition processes, the apparatus comprising:

[0050] The substrate structure information definition module is used to define the structural information of the multidimensional substrate to be deposited in the atomic layer deposition process.

[0051] The target molecule transport process description module is used to describe the transport process of target molecules in the atomic layer deposition process using multidimensional reaction-diffusion equations;

[0052] The target molecule surface reaction mechanism description module is used to describe the surface reaction mechanism of the target molecule in the atomic layer deposition process using the Langmuir adsorption principle;

[0053] The deposition rate calculation module is used to calculate the deposition rate at different locations on the surface of the multidimensional substrate based on the transport process of the target molecules and the surface reaction mechanism.

[0054] The process simulation module is used to determine the simulation results corresponding to the multidimensional substrate based on the deposition rate; the simulation results include at least the evolution of the surface morphology of the multidimensional substrate with deposition time and the change of deposition rate.

[0055] Thirdly, the present invention provides a simulation modeling device for atomic layer deposition processes, the device comprising:

[0056] The system includes a memory, a processor, and a communication interface coupled to the processor; the memory stores a computer program that can be run by the processor; when the processor runs the computer program, it executes the above-described atomic layer deposition process simulation modeling method.

[0057] Fourthly, the present invention provides a computer storage medium storing instructions that, when executed, implement the above-described atomic layer deposition process simulation modeling method.

[0058] The technical effects achieved by the device-type solution provided in the second aspect, the equipment-type solution provided in the third aspect, and the computer storage medium solution provided in the fourth aspect are the same as those achieved by the method-type solution provided in the first aspect, and will not be repeated here. Attached Figure Description

[0059] The accompanying drawings, which are included to provide a further understanding of the invention and form part of this invention, illustrate exemplary embodiments of the invention and are used to explain the invention, but do not constitute an undue limitation of the invention. In the drawings:

[0060] Figure 1 A schematic diagram of a simulation modeling method for atomic layer deposition process provided by the present invention;

[0061] Figure 2 A schematic diagram of a simulation modeling device for atomic layer deposition process provided by the present invention;

[0062] Figure 3 A schematic diagram of a simulation modeling device for atomic layer deposition process provided by the present invention. Detailed Implementation

[0063] To facilitate a clear description of the technical solutions in the embodiments of the present invention, the terms "first" and "second" are used to distinguish identical or similar items with essentially the same function and effect. For example, the first threshold and the second threshold are merely used to distinguish different thresholds and do not limit their order. Those skilled in the art will understand that the terms "first" and "second" do not limit the quantity or execution order, and that the terms "first" and "second" are not necessarily different.

[0064] It should be noted that in this invention, the terms "exemplary" or "for example" are used to indicate examples, illustrations, or descriptions. Any embodiment or design described as "exemplary" or "for example" in this invention should not be construed as being more preferred or advantageous than other embodiments or designs. Specifically, the use of terms such as "exemplary" or "for example" is intended to present the relevant concepts in a concrete manner.

[0065] In this invention, "at least one" refers to one or more, and "more than one" refers to two or more. "And / or" describes the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent: A alone, A and B simultaneously, or B alone, where A and B can be singular or plural. The character " / " generally indicates that the preceding and following related objects are in an "or" relationship. "At least one of the following" or similar expressions refer to any combination of these items, including any combination of single or plural items. For example, at least one of a, b, or c can represent: a, b, c, a combination of a and b, a combination of a and c, a combination of b and c, or a, b, and c, where a, b, and c can be single or multiple.

[0066] First, some of the terms used in this instruction manual will be explained:

[0067] ALD: Atomic Layer Deposition.

[0068] GPC: Growth Per Cycle.

[0069] In existing technologies, the development of ALD deposition processes for extremely small-sized devices like GAA and high-aspect-ratio 3D NAND is challenging and costly, necessitating simulation tools to assist in ALD process development. Therefore, conducting ALD process simulation can significantly reduce development costs, shorten the development cycle, and guide improvements in manufacturing processes. More specifically, existing technologies employ one-dimensional diffusion equations, simulating only a portion of the process and quantifying only process parameters. This fails to determine the evolution of different substrate surface morphologies over reaction time for different substrate structures.

[0070] To address the aforementioned technical problems, this invention proposes a simulation modeling method for atomic layer deposition (ALD) processes applicable to different two-dimensional substrate structures. Based on the two-dimensional reaction-diffusion equation, the transport process of precursors and co-reactants on the substrate surface is analyzed to obtain their flux distribution. Based on the Langmuir adsorption principle, the reaction mechanism of precursors and co-reactants on the substrate surface is analyzed. Then, combined with relevant process parameters during ALD and the flux distribution of precursors and co-reactants on the substrate surface, the deposition rate at different locations on the substrate surface is calculated. Finally, the calculated deposition rate is incorporated into the surface profile evolution section to obtain the evolution of the substrate surface morphology with reaction time.

[0071] Next, the solutions provided in the embodiments of this specification will be described in conjunction with the accompanying drawings:

[0072] like Figure 1As shown, the process may include the following steps:

[0073] Step 110: Define the structural information of the multidimensional substrate to be deposited in the atomic layer deposition process.

[0074] Atomic layer deposition (ALD) is an atomic-scale thin film fabrication technique. It can deposit uniform, controllable thickness, and tunable composition ultrathin films.

[0075] Multidimensional substrates can be two-dimensional substrates, three-dimensional substrates, and can be further extended to other dimensional substrate structures.

[0076] The structural information of the substrate can be obtained by extracting the image outline. The image sources can be divided into: SEM images, layouts, and self-drawn images, etc.

[0077] Step 120: The transport process of target molecules in the atomic layer deposition process is described using multidimensional reaction-diffusion equations.

[0078] The target molecules can be precursor molecules and reactant molecules in the atomic layer deposition process.

[0079] When the multidimensional substrate is a two-dimensional substrate, the multidimensional reaction-diffusion equation is a two-dimensional reaction-diffusion equation; when the multidimensional substrate is a three-dimensional substrate, the multidimensional reaction-diffusion equation is a three-dimensional reaction-diffusion equation. Similarly, for other multidimensional substrates, the corresponding reaction-diffusion equation can be used to describe the transport process of precursor molecules and reactant molecules in the atomic layer deposition process.

[0080] Step 130: Describe the surface reaction mechanism of the target molecules in the atomic layer deposition process using the Langmuir adsorption principle.

[0081] Step 140: Based on the transport process of the target molecule and the surface reaction mechanism, calculate the deposition rate at different locations on the surface of the multidimensional substrate.

[0082] In the calculation of deposition rate in atomic layer deposition (ALD) process, the main process parameters considered are: the number density of precursor and reactant molecules, the reaction probability of precursor and co-reactant molecules, the total reaction probability, the average area of ​​reaction sites, the average molecular velocity, the density of the generated film, the average mass of a single film molecule, and the proportion of reaction sites in the entire ALD reaction process when co-reactant molecules react with the active reactive groups generated in the first half-reaction.

[0083] Step 150: Determine the simulation results corresponding to the multidimensional substrate based on the deposition rate.

[0084] The simulation results include at least the evolution of the multidimensional substrate surface morphology over deposition time and the change in deposition rate.

[0085] Figure 1 This invention utilizes a method that defines the structural information of the multidimensional substrate to be deposited in atomic layer deposition (ALD) processes; describes the transport process of target molecules in ALD processes using multidimensional reaction-diffusion equations; describes the surface reaction mechanism of target molecules in ALD processes using the Langmuir adsorption principle; calculates the deposition rate at different locations on the surface of the multidimensional substrate based on the transport process of target molecules and the surface reaction mechanism; and determines the evolution of the surface morphology of the multidimensional substrate with deposition time and the change in deposition rate based on the deposition rate. Starting from the transport process and surface reaction mechanism of precursor and reactant molecules in ALD processes, this invention, based on the structural information of different objects to be deposited, and using multidimensional reaction-diffusion equations, the Langmuir adsorption principle, and corresponding evolution methods, simulates the changes in GPC, coverage, and deposition profile of objects to be deposited under different growth cycles. Based on the simulation results, process parameters are optimized, thereby assisting in the development of ALD processes in advanced process nodes. Because it is possible to simulate the deposition of different substrate structures using atomic layer deposition (ALD) processes at advanced process nodes, the simulation results can be used to assist in the development of ALD processes, thereby greatly reducing R&D costs, shortening the R&D cycle, and guiding the improvement of manufacturing processes.

[0086] based on Figure 1 In addition to the method described herein, this specification also provides some specific implementation methods of this method, which will be described below.

[0087] Next, this manual will use a two-dimensional substrate to be deposited in a simulated atomic layer deposition process as an example for illustration:

[0088] Optionally, in step 110, in specific implementation, for different deposition structures, the substrate structure information of the atomic layer deposition process is defined in the two-dimensional simulation space at the advanced process node.

[0089] Optionally, in step 120, the transport process of precursor molecules and reactant molecules in the atomic layer deposition process is described using a two-dimensional reaction-diffusion equation. Since both precursor and reactant molecules in the atomic layer deposition process are neutral particles, the transport process of precursor and reactant molecules can be described using formula (1).

[0090]

[0091] Where n i Let represent the number density of precursor and reactant molecules, t represent the reaction time, x represent the horizontal axis, y represent the vertical axis, and D represent the molecular number density of precursor and reactant molecules. x and D yLet t and y be the diffusion coefficients in the x and y directions, respectively, and α(t,x,y) be the adsorption loss term. By solving the two-dimensional reaction-diffusion equation using the finite difference method, the molecular number densities of precursor and reactant molecules at different locations on the substrate can be obtained.

[0092] Optionally, in step 130, describing the surface reaction mechanism of the target molecules in the atomic layer deposition process using the Langmuir adsorption principle may specifically include:

[0093] Atomic layer deposition (ALD) mainly consists of the reaction between precursor molecules and reactive groups on the substrate surface, and the reaction between reactants and the products formed by the reaction between precursor molecules and reactive groups on the substrate surface. Based on the Langmuir adsorption principle, the ALD process can be simplified to formulas (2) and (3):

[0094]

[0095] Formula (2) describes the reaction process between precursor molecules and the substrate surface, and formula (3) describes the reaction process between reactant molecules and the reactants generated by the reaction between the substrate and precursor molecules. g This indicates the precursor in the first half-reaction. This indicates the active reaction sites present on the substrate surface. Indicates that by A g and Reactive functional groups formed by interaction on the substrate surface. B g This indicates the co-reactant in the second half-reaction. This refers to the last film to grow.

[0096] Optionally, in step 140, calculating the deposition rate at different locations on the surface of the multidimensional substrate based on the transport process of the target molecule and the surface reaction mechanism may specifically include:

[0097] In calculating the deposition rate of atomic layer deposition (ALD) processes, the main process parameters considered include the number density n of precursor and reactant molecules. i The reaction probability P between precursor molecules and co-reactant molecules reaci The total reaction probability P reaci The average area of ​​the reaction site, s0, and the average molecular velocity, v. thi The density ρ of the generated thin film, and the average mass M of a single thin film molecule. m The percentage of reaction sites f in the entire ALD reaction process when the co-reactant molecule reacts with the active reactive group generated in the first half-reaction. Substituting the above process parameters into formulas (4), (5), and (6), the coverage function θ of the precursor and reactant molecules can be calculated. i (t).

[0098] Substituting the coverage function into formula (7) will give the deposition rate GPC (growthper cycle) of the atomic layer deposition process.

[0099]

[0100] θ(t)=(1-f)θ A +fθ B (5)

[0101]

[0102] Optionally, in step 150, determining the simulation results corresponding to the multidimensional substrate based on the deposition rate may specifically include:

[0103] Substitute the GPC result calculated in step 140 into the distance regularization level set evolution formula, i.e., formula (8). Repeat steps 110 to 140 to realize the changes in GPC and deposition profile under different simulation cycles.

[0104]

[0105] in, The equation representing the evolution of the level set, d p This represents the diffusion rate during the evolution process.

[0106] For the Dirac equation,

[0107] For the velocity stopping equation, μ represents the coefficient of the distance regularization term, and div() represents the divergence calculation. This indicates gradient calculation. Let g represent the spatial coordinates of the substrate, and g represent the boundary detection function.

[0108] Compared with existing technical solutions, the beneficial effects of the technical solution adopted in this invention include at least the following:

[0109] This invention analyzes the transport process and surface reaction mechanism of precursor and reactant molecules in atomic layer deposition (ALD) technology. Based on the two-dimensional reaction-diffusion equation and the Langmuir adsorption principle, it derives the deposition rate of the thin film to be grown in the target structure during ALD. Then, it simulates the change of the deposition profile over time using the distance-regularized level set profile evolution method. Compared with traditional ALD simulation modeling methods, the ALD simulation model based on the two-dimensional reaction-diffusion equation, the Langmuir adsorption principle, and the distance-regularized level set profile evolution method has a wide range of applications, not only applicable to two-dimensional substrate structures but also extending to three-dimensional and other multi-dimensional substrate structures. More specifically, the technical solution provided by this invention starts from the transport process and surface reaction mechanism of precursor and reactant molecules in ALD technology. Based on the structural information of different targets, it simulates the changes in GPC, coverage, and deposition profile of the targets under different growth cycles using the two-dimensional reaction-diffusion equation, the Langmuir adsorption principle, and the distance-regularized level set evolution method. Based on the simulation results, it optimizes process parameters, thereby assisting in the development of ALD technology in advanced process nodes. Using simulation results to assist in the development of atomic layer deposition processes can greatly reduce R&D costs, shorten the R&D cycle, and guide the improvement of manufacturing processes.

[0110] Based on the same idea, the present invention also provides a simulation modeling device for atomic layer deposition processes, such as... Figure 2 As shown, the device may include:

[0111] Substrate structure information definition module 210 is used to define the structure information of the multidimensional substrate to be deposited in the atomic layer deposition process;

[0112] The target molecule transport process description module 220 is used to describe the transport process of target molecules in the atomic layer deposition process using a multidimensional reaction-diffusion equation;

[0113] The target molecule surface reaction mechanism description module 230 is used to describe the surface reaction mechanism of the target molecule in the atomic layer deposition process using the Langmuir adsorption principle;

[0114] The deposition rate calculation module 240 is used to calculate the deposition rate at different locations on the surface of the multidimensional substrate based on the transport process of the target molecule and the surface reaction mechanism.

[0115] The process simulation module 250 is used to determine the simulation results corresponding to the multidimensional substrate based on the deposition rate; the simulation results include at least the evolution of the surface morphology of the multidimensional substrate with deposition time and the change of deposition rate.

[0116] based on Figure 2The device may also include specific implementation units:

[0117] Optionally, when the multidimensional substrate is a two-dimensional substrate, the multidimensional reaction-diffusion equation is a two-dimensional reaction-diffusion equation.

[0118] Optionally, the substrate structure information definition module 210 can be specifically used for:

[0119] In advanced process nodes, for different deposition structures, the structural information of the two-dimensional substrate of the atomic layer deposition process is defined in a two-dimensional simulation space; the structural information is obtained by extracting the image contour.

[0120] Optionally, the target molecule is a precursor molecule and a reactant molecule in the atomic layer deposition process;

[0121] The target molecule transport process description module 220 can be specifically used for:

[0122] When the multidimensional substrate is a two-dimensional substrate, the two-dimensional reaction-diffusion equation is used:

[0123]

[0124] The transport process of precursor molecules and reactant molecules in the atomic layer deposition process is described; the precursor molecules and reactant molecules in the atomic layer deposition process are all neutral particles.

[0125] Where n i Let represent the number density of precursor and reactant molecules, t represent the reaction time, x represent the horizontal axis, y represent the vertical axis, and D represent the molecular number density of precursor and reactant molecules. x and D y Let be the diffusion coefficients in the x and y directions, respectively, and α(t, x, y) be the adsorption loss term.

[0126] The two-dimensional reaction-diffusion equation was solved using the finite difference method to obtain the molecular number density values ​​of the precursor molecules and the reactant molecules at different locations on the substrate.

[0127] Optionally, the target molecule surface reaction mechanism description module 230 can be specifically used for:

[0128] Based on the Langmuir adsorption principle, the following formula is used:

[0129]

[0130] Describe the reaction process between precursor molecules and the substrate surface;

[0131] Among them, A g This indicates the precursor in the first half-reaction. This indicates the active reaction sites present on the substrate surface. Indicates that by A g and Active reactive groups formed by interaction on the substrate surface;

[0132] Formula used:

[0133]

[0134] Describe the reaction process by which reactant molecules react with substrate and precursor molecules to form reactants;

[0135] Among them, B g This indicates the co-reactant in the second half-reaction. This refers to the last film to grow.

[0136] Optionally, the deposition rate calculation module 240 can be specifically used for:

[0137] Formula used:

[0138]

[0139] θ(t)=(1-f)θ A +fθ B，

[0140] Calculate the coverage functions of precursor and reactant molecules;

[0141] Where, θ i (t) represents the coverage function of precursor and reactant molecules, n i P represents the number density of precursor and reactant molecules. reaci P represents the reaction probability between the precursor molecule and the co-reactant molecule. reac s0 represents the average area of ​​the reaction site, and v represents the total reaction probability. thi denoted by the average molecular velocity, f represents the percentage of reaction sites in the entire ALD reaction process when the co-reactant molecule reacts with the active reactive group generated in the first half-reaction.

[0142] Formula used:

[0143]

[0144] The deposition rate of the atomic layer deposition process was calculated;

[0145] Where GPC(t) represents the deposition rate, ρ represents the density of the generated film, and M m This represents the average mass of a single thin film molecule.

[0146] Optionally, the process simulation module 250 can be specifically used for:

[0147] Based on the deposition rate, the formula is used:

[0148]

[0149] To achieve simulation results for two-dimensional substrates under different simulation cycles;

[0150] in, The equation representing the evolution of the level set, d p This represents the diffusion rate during the evolution process. For the Dirac equation, For the velocity stopping equation, μ represents the coefficient of the distance regularization term, and div() represents the divergence calculation. This indicates gradient calculation. Let g represent the spatial coordinates of the substrate, and g represent the boundary detection function.

[0151] Based on the same idea, this specification also provides an atomic layer deposition process simulation modeling device. Figure 3 As shown, the device includes:

[0152] The system includes a memory, a processor, and a communication interface coupled to the processor; the memory stores a computer program that can be run by the processor; when the processor runs the computer program, it executes the aforementioned atomic layer deposition process simulation modeling method.

[0153] Figure 3 As shown, the processor described above can be a general-purpose central processing unit (CPU), a microprocessor, an application-specific integrated circuit (ASIC), or one or more integrated circuits used to control the execution of the program of the present invention. The communication interface described above can be one or more. The communication interface can use any transceiver-like device for communicating with other devices or communication networks.

[0154] Figure 3 As shown, the terminal device described above may also include a communication line. The communication line may include a path for transmitting information between the components described above.

[0155] Optional, Figure 3 As shown, the terminal device may further include a memory. The memory stores a computer program that can be executed by the processor; when the processor executes the computer program, it implements the method provided in the embodiments of the present invention.

[0156] Figure 3As shown, the memory can be read-only memory (ROM) or other types of static storage devices capable of storing static information and instructions, random access memory (RAM) or other types of dynamic storage devices capable of storing information and instructions, or electrically erasable programmable read-only memory (EEPROM), compact disc read-only memory (CD-ROM) or other optical disc storage, optical disc storage (including compressed discs, laser discs, optical discs, digital universal discs, Blu-ray discs, etc.), magnetic disk storage media or other magnetic storage devices, or any other medium capable of carrying or storing desired program code in the form of instructions or data structures and accessible by a computer, but not limited to these. The memory can exist independently and be connected to the processor via communication lines. The memory can also be integrated with the processor.

[0157] Optionally, the computer execution instructions in the embodiments of the present invention may also be referred to as application code, and the embodiments of the present invention do not specifically limit this.

[0158] In a specific implementation, as one example, Figure 3 As shown, a processor may include one or more CPUs. Figure 3 CPU0 and CPU1 in the CPU.

[0159] In a specific implementation, as one example, Figure 3 As shown, the terminal device may include multiple processors. Figure 3 The processors in the system. Each of these processors can be a single-core processor or a multi-core processor.

[0160] Based on the same idea, this specification also provides a computer storage medium corresponding to the above embodiments. The computer storage medium stores instructions that, when executed, implement the methods in the above embodiments.

[0161] The foregoing mainly describes the solutions provided by the embodiments of the present invention from the perspective of the interaction between various modules. It is understood that each module, in order to achieve the above functions, includes corresponding hardware structures and / or software units for executing each function. Those skilled in the art should readily recognize that, in conjunction with the units and algorithm steps of the various examples described in the embodiments disclosed herein, the present invention can be implemented in hardware or a combination of hardware and computer software. Whether a function is executed by hardware or by computer software driving hardware depends on the specific application and design constraints of the technical solution. Those skilled in the art can use different methods to implement the described functions for each specific application, but such implementation should not be considered beyond the scope of the present invention.

[0162] The embodiments of the present invention can divide functional modules according to the above method examples. For example, each function can be divided into its own functional module, or two or more functions can be integrated into one processing module. The integrated module can be implemented in hardware or as a software functional module. It should be noted that the module division in the embodiments of the present invention is illustrative and only represents one logical functional division; other division methods may be used in actual implementation.

[0163] The processor described in this specification may also function as a memory. The memory stores computer execution instructions for carrying out the present invention, and its execution is controlled by the processor. The processor executes the computer execution instructions stored in the memory, thereby implementing the method provided in the embodiments of the present invention.

[0164] The memory can be read-only memory (ROM) or other types of static storage devices capable of storing static information and instructions, random access memory (RAM) or other types of dynamic storage devices capable of storing information and instructions, or electrically erasable programmable read-only memory (EEPROM), compact disc read-only memory (CD-ROM) or other optical disc storage, optical disc storage (including compressed discs, laser discs, optical discs, universal optical discs, Blu-ray discs, etc.), magnetic disk storage media or other magnetic storage devices, or any other medium capable of carrying or storing desired program code in the form of instructions or data structures and accessible by a computer, but not limited to these. The memory can exist independently and be connected to the processor via communication lines. The memory can also be integrated with the processor.

[0165] Optionally, the computer execution instructions in the embodiments of the present invention may also be referred to as application code, and the embodiments of the present invention do not specifically limit this.

[0166] The methods disclosed in the above embodiments of the present invention can be applied to a processor or implemented by a processor. The processor may be an integrated circuit chip with signal processing capabilities. During implementation, each step of the above methods can be completed by integrated logic circuits in the processor's hardware or by instructions in software form. The processor can be a general-purpose processor, a digital signal processor (DSP), an ASIC, a field-programmable gate array (FPGA), or other programmable logic devices, discrete gate or transistor logic devices, or discrete hardware components. It can implement or execute the methods, steps, and logic block diagrams disclosed in the embodiments of the present invention. The general-purpose processor can be a microprocessor or any conventional processor. The steps of the methods disclosed in the embodiments of the present invention can be directly embodied in the execution of a hardware decoding processor, or executed by a combination of hardware and software modules in the decoding processor. The software modules can reside in random access memory, flash memory, read-only memory, programmable read-only memory, electrically erasable programmable memory, registers, or other mature storage media in the art. This storage medium is located in memory; the processor reads information from the memory and, in conjunction with its hardware, completes the steps of the above methods.

[0167] Although the invention has been described herein in conjunction with various embodiments, those skilled in the art will understand and implement other variations of the disclosed embodiments by reviewing the accompanying drawings, the disclosure, and the appended claims in carrying out the claimed invention. In the claims, the word "comprising" does not exclude other components or steps, and "a" or "an" does not exclude a plurality. A single processor or other unit can implement several functions listed in the claims. While different dependent claims may recite certain measures, this does not mean that these measures cannot be combined to produce good results.

[0168] Although the invention has been described in conjunction with specific features and embodiments, it is obvious that various modifications and combinations can be made therein without departing from the spirit and scope of the invention. Accordingly, this specification and drawings are merely exemplary descriptions of the invention as defined by the appended claims, and are considered to cover any and all modifications, variations, combinations, or equivalents within the scope of the invention. Clearly, those skilled in the art can make various alterations and modifications to the invention without departing from its spirit and scope. Thus, if such modifications and modifications of the invention fall within the scope of the claims and their equivalents, the invention is also intended to include such modifications and modifications.

Claims

1. A simulation modeling method for atomic layer deposition process, characterized in that the method... include: Define the structural information of the multidimensional substrate to be deposited in the atomic layer deposition process; The transport process of target molecules in atomic layer deposition is described using multidimensional reaction-diffusion equations. The surface reaction mechanism of the target molecules in the atomic layer deposition process is described using the Langmuir adsorption principle; Based on the transport process of the target molecules and the surface reaction mechanism, the deposition rate at different locations on the surface of the multidimensional substrate was calculated. The simulation results corresponding to the multidimensional substrate are determined based on the deposition rate; the simulation results include at least the evolution of the surface morphology of the multidimensional substrate with deposition time and the change of deposition rate; When the multidimensional substrate is a two-dimensional substrate, the multidimensional reaction-diffusion equation is a two-dimensional reaction-diffusion equation; The target molecules are the precursor molecules and reactant molecules in the atomic layer deposition process; The description of the target molecule transport process in atomic layer deposition using multidimensional reaction-diffusion equations specifically includes: When the multidimensional substrate is a two-dimensional substrate, the two-dimensional reaction-diffusion equation is used: The transport process of precursor molecules and reactant molecules in the atomic layer deposition process is described; the precursor molecules and reactant molecules in the atomic layer deposition process are all neutral particles. in This represents the molecular number density of precursor and reactant molecules. Indicates reaction time. Represents the horizontal coordinate. Represents the vertical coordinate. and These are the diffusion coefficients in the x and y directions, respectively. This is the adsorption loss term; The two-dimensional reaction-diffusion equation was solved using the finite difference method to obtain the molecular number density values ​​of the precursor molecules and the reactant molecules at different locations on the substrate. The description of the surface reaction mechanism of the target molecules in the atomic layer deposition process using the Langmuir adsorption principle specifically includes: Based on the Langmuir adsorption principle, the following formula is used: ； Describe the reaction process between precursor molecules and the substrate surface; in, This indicates the precursor in the first half-reaction. This indicates the active reaction sites present on the substrate surface. Indicates by and Active reactive groups formed by interaction on the substrate surface; Formula used: ； Describe the reaction process by which reactant molecules react with substrate and precursor molecules to form reactants; in, This indicates the co-reactant in the second half-reaction. This refers to the last film to grow.

2. The atomic layer deposition process simulation modeling method according to claim 1, characterized in that, The definition of the structural information of the multidimensional substrate to be deposited in the atomic layer deposition process specifically includes: In advanced process nodes, for different deposition structures, the structural information of the two-dimensional substrate of the atomic layer deposition process is defined in a two-dimensional simulation space; the structural information is obtained by extracting the image contour.

3. The simulation modeling method for atomic layer deposition process according to claim 1, characterized in that, The deposition rate at different locations on the surface of the multidimensional substrate is calculated based on the transport process of the target molecule and the surface reaction mechanism, specifically including: Formula used: ； ； ； Calculate the coverage functions of precursor and reactant molecules; in, The coverage function representing precursor and reactant molecules. This represents the molecular number density of precursor and reactant molecules. This represents the reaction probability of the precursor molecule and the co-reactant molecule. This represents the total probability of the response. This represents the average area of ​​the reaction sites. Indicates the average velocity of molecules. This indicates the percentage of reaction sites in the entire ALD reaction process when the co-reactant molecule reacts with the active reactive group generated in the first half-reaction. Formula used: ； The deposition rate of the atomic layer deposition process was calculated; in, Indicates the deposition rate, This indicates the density of the generated thin film. This represents the average mass of a single thin film molecule.

4. The simulation modeling method for atomic layer deposition process according to claim 3, characterized in that, The simulation results corresponding to the multidimensional substrate are determined based on the deposition rate; the simulation results include at least the evolution of the surface morphology of the multidimensional substrate with deposition time and the change in deposition rate, specifically including: Based on the deposition rate, the formula is used: ； To achieve simulation results for two-dimensional substrates under different simulation cycles; in, The equation representing the evolution of the level set. This represents the diffusion rate during the evolution process. For the Dirac equation, The equation for stopping the velocity is... The coefficient represents the distance regularization term. This indicates the divergence calculation. This indicates gradient calculation. Represents the spatial coordinates of the substrate. This represents the boundary detection function.

5. A simulation modeling device for atomic layer deposition process, characterized in that, The apparatus used in the simulation modeling method for atomic layer deposition process according to any one of claims 1-4 includes: The substrate structure information definition module is used to define the structural information of the multidimensional substrate to be deposited in the atomic layer deposition process. The target molecule transport process description module is used to describe the transport process of target molecules in the atomic layer deposition process using multidimensional reaction-diffusion equations; The target molecule surface reaction mechanism description module is used to describe the surface reaction mechanism of the target molecule in the atomic layer deposition process using the Langmuir adsorption principle; The deposition rate calculation module is used to calculate the deposition rate at different locations on the surface of the multidimensional substrate based on the transport process of the target molecules and the surface reaction mechanism. The process simulation module is used to determine the simulation results corresponding to the multidimensional substrate based on the deposition rate; the simulation results include at least the evolution of the surface morphology of the multidimensional substrate with deposition time and the change of deposition rate.

6. A simulation modeling device for atomic layer deposition process, characterized in that the device... include: Memory, processor, and communication interface coupled to the processor; The memory stores computer programs that can be executed by the processor; When the processor runs the computer program, it executes the atomic layer deposition process simulation modeling method as described in any one of claims 1 to 4.

7. A computer storage medium, characterized in that, The computer storage medium stores instructions that, when executed, implement the atomic layer deposition process simulation modeling method according to any one of claims 1 to 4.

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