Simulation modeling method, device and equipment for atomic layer deposition process

Abstract

The invention discloses an atomic layer deposition process simulation modeling method, device and equipment, relates to the field of integrated circuit manufacturing, and is used for solving the problem that in the prior art, only process parameters are quantified, and the evolution conditions of different substrate surface appearances along with reaction time cannot be determined for different substrate structures. Comprising the following steps: defining structural information of a to-be-deposited multi-dimensional substrate in an atomic layer deposition process; describing the transmission process of target molecules in the atomic layer deposition process by using a multi-dimensional reaction diffusion equation; describing a surface reaction mechanism of a target molecule in an atomic layer deposition process by utilizing a Langmuir adsorption principle; based on the transmission process and the surface reaction mechanism, the deposition rates of different positions of the surface of the multi-dimensional substrate are calculated; and determining the evolution condition of the multi-dimensional substrate surface morphology along with the deposition time and the deposition rate change condition based on the deposition rate. According to the invention, the GPC, the coverage rate and the deposition contour change condition of the object to be deposited in different growth periods can be simulated.

Description

Technical Field

[0001] The present invention relates to the field of integrated circuit manufacturing, and in particular to an atomic layer deposition process simulation modeling method, device and equipment. Background Art

[0002] In the advanced process manufacturing process of integrated circuits, in order to obtain smaller graphic sizes in key layers, multiple exposure technologies such as double lithography (Lithography Etch Lithography Etch, LELE) and self-aligned double patterning (Self-aligned Double Patterning, SADP) are usually used. Therefore, lithography, etching and thin film deposition processes are generally referred to as pattern transfer processes. When the integrated circuit manufacturing process technology node enters 14nm and below, the structures of new devices such as FinFET and GAAFET become more and more complex, and the aspect ratio becomes larger and larger. The thin film deposition process is crucial for uniform and void-free filling of stacked, high aspect ratio channels / through holes and steps. The film quality of traditional thin film deposition technologies such as physical vapor deposition (PVD) / chemical vapor deposition (CVD) in these structures can no longer meet the process requirements.

[0003] Compared with thin film deposition processes such as PVD and CVD, atomic layer deposition (ALD) technology can prepare a film layer with the required atomic-level precise thickness by accumulating and repeating this self-limitation due to its self-limitation of surface reaction, and has good step coverage and thickness uniformity. Continuous growth can obtain a high-density film. Although ALD has good conformality and step coverage, in extremely small-sized GAA devices and high-aspect-ratio 3D NAND devices, the deposition process simulation in the prior art only uses one-dimensional diffusion equations to quantify process parameters, and cannot determine the evolution of different substrate surface morphologies with reaction time for different substrate structures.

[0004] Therefore, there is an urgent need to provide a more reliable atomic layer deposition process simulation modeling solution. Summary of the invention

[0005] The purpose of the present invention is to provide an atomic layer deposition process simulation modeling method, device and equipment to solve the problem that the prior art only quantifies the process parameters and cannot determine the evolution of the surface morphology of different substrates with reaction time for different substrate structures.

[0006] In order to achieve the above object, the present invention provides the following technical solutions:

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

[0008] Defining structural information of a multi-dimensional substrate to be deposited in an atomic layer deposition process;

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

[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 molecule and the surface reaction mechanism, the deposition rates at different positions on the surface of the multi-dimensional substrate are calculated;

[0012] A simulation result corresponding to the multi-dimensional substrate is determined based on the deposition rate; the simulation result at least includes the evolution of the surface morphology of the multi-dimensional substrate with deposition time and the change of the 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 structural information of the multi-dimensional substrate to be deposited in the atomic layer deposition process is defined, specifically including:

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

[0016] Optionally, the target molecules are precursor molecules and reactant molecules in the atomic layer deposition process;

[0017] The multidimensional reaction diffusion equation is used to describe the transport process of target molecules in the atomic layer deposition process, specifically including:

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

[0019]

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

[0021] Where n iis the molecular number density of precursor molecules and reactant molecules, t represents the reaction time, x represents the horizontal coordinate, y represents the vertical coordinate, D x and D y are the diffusion coefficients in the x and y directions, respectively, and α(t, x, y) is the adsorption loss term;

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

[0023] Optionally, the surface reaction mechanism of the target molecule in the atomic layer deposition process is described by using the Langmuir adsorption principle, specifically including:

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

[0025]

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

[0027] Among them, A g represents the precursor in the first half reaction, Indicates the active reaction sites on the substrate surface, Indicated by A g and Active reactive groups formed by interaction on the substrate surface;

[0028] Using the formula:

[0029]

[0030] Describe the reaction process of reactant molecules reacting with substrate and precursor molecules to produce reactants;

[0031] Among them, B g represents the co-reactant in the second half-reaction, represents the last grown film.

[0032] Optionally, the calculation of the deposition rates at different positions on the surface of the multi-dimensional substrate based on the transport process of the target molecule and the surface reaction mechanism specifically includes:

[0033] Using the formula:

[0034]

[0035] θ(t)=(1-f)θ A +fθ B

[0036]

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

[0038] Among them, θ i (t) represents the coverage function of precursor molecules and reactant molecules, n i represents the molecular number density of precursor molecules and reactant molecules, P reaci represents the reaction probability of the precursor molecule and the coreactant molecule, P reac represents the total reaction probability, s0 represents the average area of ​​the reaction site, v thi represents the average molecular motion speed, and f represents the proportion of reaction sites in the entire ALD reaction process when the co-reactant molecules react with the active reaction groups generated by the first half reaction;

[0039] Using the formula:

[0040]

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

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

[0043] Optionally, the simulation result corresponding to the multi-dimensional substrate is determined based on the deposition rate; the simulation result at least includes the evolution of the surface morphology of the multi-dimensional substrate with deposition time and the change of the deposition rate, specifically including:

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

[0045]

[0046] Realize the simulation results corresponding to the two-dimensional substrate under different simulation cycles;

[0047] in, represents the level set evolution equation, d p represents the diffusion rate during the evolution process, is the Dirac equation, is the speed stop equation, μ represents the coefficient of the distance regularization term, div() represents the divergence calculation, represents the gradient calculation, represents the spatial coordinates of the substrate, and g represents the boundary detection function.

[0048] Compared with the prior art, the present invention provides a simulation modeling method for an atomic layer deposition process. By defining the structural information of a multidimensional substrate to be deposited in the atomic layer deposition process; using the multidimensional reaction diffusion equation to describe the transport process of the target molecules in the atomic layer deposition process; using the Langmuir adsorption principle to describe the surface reaction mechanism of the target molecules in the atomic layer deposition process; based on the transport process of the target molecules and the surface reaction mechanism, the deposition rate at different positions on the surface of the multidimensional substrate is calculated; based on the deposition rate, the evolution of the surface morphology of the multidimensional substrate with the deposition time and the change in the deposition rate are determined. Starting from the transport process and surface reaction mechanism of the precursor molecules and reactant molecules in the atomic layer deposition process, according to the structural information of different objects to be deposited, based on the multidimensional reaction diffusion equation and the Langmuir adsorption principle, and the corresponding evolution method, the present invention simulates the GPC, coverage and deposition profile changes of the objects to be deposited under different growth cycles, and optimizes the process parameters according to the corresponding simulation results, thereby realizing the research and development of the ALD process in the auxiliary advanced process nodes. Since it is possible to simulate the deposition of different substrate structures using the atomic layer deposition process in advanced process nodes, the simulation results can be used to assist in the development of the atomic layer deposition process, 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 an atomic layer deposition process simulation modeling device, the device comprising:

[0050] A substrate structure information definition module, used to define the structure information of a multi-dimensional substrate to be deposited in an 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 the multidimensional reaction-diffusion equation;

[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] A deposition rate calculation module, used to calculate the deposition rates at different positions on the surface of the multi-dimensional substrate based on the transport process of the target molecule and the surface reaction mechanism;

[0054] A process simulation module is used to determine a simulation result corresponding to the multi-dimensional substrate based on the deposition rate; the simulation result at least includes the evolution of the surface morphology of the multi-dimensional substrate with deposition time and the change of the deposition rate.

[0055] In a third aspect, the present invention provides an atomic layer deposition process simulation modeling device, the device comprising:

[0056] 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, the above-mentioned atomic layer deposition process simulation modeling method is executed.

[0057] In a fourth aspect, the present invention provides a computer storage medium, wherein instructions are stored in the computer storage medium, and when the instructions are executed, the above-mentioned atomic layer deposition process simulation modeling method is implemented.

[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 of the method type solution provided in the first aspect, and will not be repeated here. BRIEF DESCRIPTION OF THE DRAWINGS

[0059] The drawings described herein are used to provide a further understanding of the present invention and constitute a part of the present invention. The exemplary embodiments of the present invention and their descriptions are used to explain the present invention and do not constitute an improper limitation of the present invention. In the drawings:

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

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

[0062] Figure 3 A schematic diagram of the structure of an atomic layer deposition process simulation modeling device provided by the present invention. DETAILED DESCRIPTION

[0063] In order to clearly describe the technical solutions of the embodiments of the present invention, in the embodiments of the present invention, words such as "first" and "second" are used to distinguish the same items or similar items with basically the same functions and effects. For example, the first threshold and the second threshold are only used to distinguish different thresholds, and their order is not limited. Those skilled in the art can understand that words such as "first" and "second" do not limit the quantity and execution order, and words such as "first" and "second" do not necessarily limit them to be different.

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

[0065] In the present invention, "at least one" means one or more, and "plurality" means two or more. "And / or" describes the association relationship of associated objects, indicating that three relationships may exist. For example, A and / or B can mean: A exists alone, A and B exist at the same time, and B exists alone, where A and B can be singular or plural. The character " / " generally indicates that the associated objects before and after are in an "or" relationship. "At least one of the following" or similar expressions refers 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 mean: a, b, c, the combination of a and b, the combination of a and c, the combination of b and c, or the combination of a, b and c, where a, b, c can be single or multiple.

[0066] First, some terms used in this manual are explained:

[0067] ALD: Atomic Layer Deposition.

[0068] GPC: Growth Per Cycle, growth rate per cycle.

[0069] In the prior art, in the extremely small size GAA device and the high aspect ratio 3D NAND device, the ALD deposition process research and development of the related structures is difficult and costly, and simulation methods are urgently needed to assist the ALD process development. Therefore, carrying out ALD process simulation can greatly reduce R&D costs, shorten the R&D cycle, and guide the improvement of manufacturing processes. More specifically, in the prior art, a one-dimensional diffusion equation is used to simulate only part of the process, and only the process parameters are quantified. It is impossible to determine the evolution of the surface morphology of different substrates with reaction time for different substrate structures.

[0070] In order to solve the above technical problems, the present invention proposes a simulation modeling method for atomic layer deposition process suitable for different two-dimensional substrate structures. Based on the two-dimensional reaction diffusion equation, the transmission process of the precursor and the co-reactant on the substrate surface is analyzed to obtain the flux distribution of the precursor and the co-reactant on the substrate surface; based on the Langmuir adsorption principle, the reaction mechanism of the precursor and the co-reactant on the substrate surface is analyzed, and then the deposition rate at different positions on the substrate surface is calculated by combining the relevant process parameters in the atomic layer deposition process and the flux distribution of the precursor and the co-reactant on the substrate surface; finally, the calculated deposition rate is brought into the surface profile evolution part to obtain the evolution of the substrate surface morphology with the reaction time.

[0071] Next, the solution provided by the embodiments of this specification is described in conjunction with the accompanying drawings:

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

[0073] Step 110: defining structural information of a multi-dimensional substrate to be deposited in an atomic layer deposition process.

[0074] Atomic layer deposition (ALD) is an atomic-scale thin film preparation technology that can deposit uniform, controllable thickness and adjustable composition ultra-thin films.

[0075] The multi-dimensional substrate can be a two-dimensional substrate, a three-dimensional substrate, and can be further extended to other dimensional substrate structures.

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

[0077] Step 120: Use a multidimensional reaction-diffusion equation to describe the transport process of target molecules in the atomic layer deposition process.

[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 equations can be used to describe the transport process of precursor molecules and reactant molecules in the atomic layer deposition process.

[0080] Step 130: Using the Langmuir adsorption principle, the surface reaction mechanism of the target molecule in the atomic layer deposition process is described.

[0081] Step 140: Based on the transport process of the target molecules and the surface reaction mechanism, the deposition rates at different positions on the surface of the multi-dimensional substrate are calculated.

[0082] In the process of calculating the deposition rate of the atomic layer deposition process, the main process parameters considered are: the molecular number density of precursor molecules and reactant molecules, the reaction probability of precursor molecules and co-reactant molecules, the total reaction probability, the average area of ​​the reaction site, the average molecular movement speed, 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 the co-reactant molecules react with the active reaction groups generated by the first half reaction.

[0083] Step 150: Determine a simulation result corresponding to the multi-dimensional substrate based on the deposition rate.

[0084] The simulation results at least include the evolution of the surface morphology of the multi-dimensional substrate with deposition time and the change of deposition rate.

[0085] Figure 1 The method in the invention defines the structural information of the multidimensional substrate to be deposited in the atomic layer deposition process; describes the transport process of the target molecules in the atomic layer deposition process using the multidimensional reaction diffusion equation; describes the surface reaction mechanism of the target molecules in the atomic layer deposition process using the Langmuir adsorption principle; calculates the deposition rate at different positions on the surface of the multidimensional substrate based on the transport process of the target molecules and the surface reaction mechanism; determines the evolution of the surface morphology of the multidimensional substrate with the deposition time and the change of the deposition rate based on the deposition rate. Starting from the transport process and surface reaction mechanism of the precursor molecules and the reactant molecules in the atomic layer deposition process, according to the structural information of different objects to be deposited, based on the multidimensional reaction diffusion equation and the Langmuir adsorption principle, and the corresponding evolution method, the GPC, coverage and deposition profile changes of the objects to be deposited under different growth cycles are simulated, and according to the corresponding simulation results, the process parameters are optimized, so as to realize the research and development of the ALD process in the auxiliary advanced process nodes. Since it is possible to simulate the deposition of different substrate structures using the atomic layer deposition process in advanced process nodes, the simulation results can be used to assist in the development of the atomic layer deposition process, thereby greatly reducing R&D costs, shortening the R&D cycle, and guiding the improvement of manufacturing processes.

[0086] based on Figure 1 The method, the embodiments of this specification also provide some specific implementation methods of the method, which are described below.

[0087] Next, this specification takes the two-dimensional substrate to be deposited in the simulation atomic layer deposition process as an example to illustrate:

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

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

[0090]

[0091] where n i is the molecular number density of precursor molecules and reactant molecules, t represents the reaction time, x represents the horizontal coordinate, y represents the vertical coordinate, D x and D yare the diffusion coefficients in the x and y directions, respectively, and α(t,x,y) is the adsorption loss term. By solving the two-dimensional reaction-diffusion equation using the finite difference method, the molecular number density values ​​of the precursor molecules and reactant molecules at different positions on the substrate can be obtained.

[0092] Optionally, in step 130, the surface reaction mechanism of the target molecule in the atomic layer deposition process is described by using the Langmuir adsorption principle, which may specifically include:

[0093] The atomic layer deposition process mainly consists of the reaction between the precursor molecules and the reactive groups on the substrate surface and the product reaction between the reactants and the precursor molecules and the reactive groups on the substrate surface. Based on the Langmuir adsorption principle, the atomic layer deposition process can be simplified into formula (2) and formula (3):

[0094]

[0095] Formula (2) describes the reaction process between the precursor molecule and the substrate surface, and formula (3) describes the reaction process between the reactant molecule and the substrate and the precursor molecule to generate the reactant. g represents the precursor in the first half reaction, Indicates the active reaction sites present on the substrate surface. Indicated by A g and Active reactive groups formed by interaction on the substrate surface. g represents the co-reactant in the second half-reaction, represents the last grown film.

[0096] Optionally, in step 140, the calculation of the deposition rates at different positions on the surface of the multi-dimensional substrate based on the transport process of the target molecule and the surface reaction mechanism may specifically include:

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

[0098] Substituting the coverage function into formula (7) can calculate the deposition rate GPC (growth per 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 result corresponding to the multi-dimensional substrate based on the deposition rate may specifically include:

[0103] The GPC result calculated in step 140 is introduced into the distance regularized level set evolution formula, that is, formula (8). The operations from step 110 to step 140 are repeated to realize the changes of GPC and deposition profile under different simulation cycles.

[0104]

[0105] in, represents the level set evolution equation, d p represents the diffusion rate during the evolution process,

[0106] is the Dirac equation,

[0107] is the speed stop equation, μ represents the coefficient of the distance regularization term, div() represents the divergence calculation, represents the gradient calculation, represents the spatial coordinates of the substrate, and g represents the boundary detection function.

[0108] Compared with the existing technical solutions, the technical solutions adopted by the present invention have at least the following beneficial effects:

[0109] The present invention analyzes the transport process and surface reaction mechanism of precursor molecules and reactant molecules in the atomic layer deposition process, and derives the deposition rate of the thin film to be grown in the deposition object structure in the atomic layer deposition process based on the two-dimensional reaction diffusion equation and the Langmuir adsorption principle; then, the distance regularized level set profile evolution method is combined to simulate the change of the deposition profile over time. Compared with the traditional atomic layer process simulation modeling method, the atomic layer deposition 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 in two-dimensional substrate structures, but also can be further extended to three-dimensional substrate structures and other multi-dimensional substrate structures. More specifically, the technical solution provided by the present invention starts from the transport process and surface reaction mechanism of precursor molecules and reactant molecules in the atomic layer deposition process, and simulates the GPC, coverage and deposition profile changes of the objects to be deposited under different growth cycles based on the two-dimensional reaction diffusion equation and Langmuir adsorption principle, and the distance regularized level set evolution method according to the structural information of different objects to be deposited, and optimizes the process parameters according to the corresponding simulation results, so as to realize the research and development of ALD processes in auxiliary advanced process nodes. Assisting the development of atomic layer deposition processes based on simulation results can greatly reduce R&D costs, shorten R&D cycles, and guide the improvement of manufacturing processes.

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

[0111] A substrate structure information definition module 210, used to define the structure information of a multi-dimensional substrate to be deposited in an atomic layer deposition process;

[0112] The target molecule transport process description module 220 is used to describe the transport process of the target molecule in the atomic layer deposition process using a multi-dimensional 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] A deposition rate calculation module 240, configured to calculate the deposition rates at different positions on the surface of the multi-dimensional 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 result corresponding to the multi-dimensional substrate based on the deposition rate; the simulation result at least includes the evolution of the surface morphology of the multi-dimensional substrate with deposition time and the change of deposition rate.

[0116] based on Figure 2The device in the embodiment may further include some 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 may be specifically used for:

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

[0120] Optionally, the target molecules are precursor molecules and reactant molecules in the atomic layer deposition process;

[0121] The target molecule transmission 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 the precursor molecules and the reactant molecules in the atomic layer deposition process is described; the precursor molecules and the reactant molecules in the atomic layer deposition process are both neutral particles;

[0125] where n i is the molecular number density of precursor molecules and reactant molecules, t represents the reaction time, x represents the horizontal coordinate, y represents the vertical coordinate, D x and D y are the diffusion coefficients in the x and y directions, respectively, and α(t, x, y) is the adsorption loss term;

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

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

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

[0129]

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

[0131] Among them, A g represents the precursor in the first half reaction, Indicates the active reaction sites on the substrate surface, Indicated by A g and Active reactive groups formed by interaction on the substrate surface;

[0132] Using the formula:

[0133]

[0134] Describe the reaction process of reactant molecules reacting with substrate and precursor molecules to produce reactants;

[0135] Among them, B g represents the co-reactant in the second half-reaction, represents the last grown film.

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

[0137] Using the formula:

[0138]

[0139] θ(t)=(1-f)θ A +fθ B

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

[0141] Among them, θ i (t) represents the coverage function of precursor molecules and reactant molecules, n i represents the molecular number density of precursor molecules and reactant molecules, P reaci represents the reaction probability of the precursor molecule and the coreactant molecule, P reac represents the total reaction probability, s0 represents the average area of ​​the reaction site, v thi represents the average molecular motion speed, and f represents the proportion of reaction sites in the entire ALD reaction process when the co-reactant molecules react with the active reaction groups generated by the first half reaction;

[0142] Using the formula:

[0143]

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

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

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

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

[0148]

[0149] Realize the simulation results corresponding to the two-dimensional substrate under different simulation cycles;

[0150] in, represents the level set evolution equation, d p represents the diffusion rate during the evolution process, is the Dirac equation, is the speed stop equation, μ represents the coefficient of the distance regularization term, div() represents the divergence calculation, represents the gradient calculation, represents the spatial coordinates of the substrate, and g represents the boundary detection function.

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

[0152] A memory, a processor, and a communication interface coupled to the processor; the memory stores a computer program that can be executed by the processor; when the processor runs the computer program, the aforementioned atomic layer deposition process simulation modeling method is executed.

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

[0154] Figure 3 As shown, the terminal device may further include a communication line. The communication line may include a path to transmit information between the components.

[0155] Optional, Figure 3 As shown, the terminal device may further include a memory. The memory stores a computer program executable by the processor; when the processor executes the computer program, the method provided by the embodiment of the present invention is implemented.

[0156] Figure 3As shown, the memory may be a read-only memory (ROM) or other types of static storage devices that can store static information and instructions, a random access memory (RAM) or other types of dynamic storage devices that can store information and instructions, or an electrically erasable programmable read-only memory (EEPROM), a compact disc read-only memory (CD-ROM) or other optical disc storage, optical disc storage (including compressed optical disc, laser disc, optical disc, digital versatile disc, Blu-ray disc, etc.), a magnetic disk storage medium or other magnetic storage device, or any other medium that can be used to carry or store the desired program code in the form of instructions or data structures and can be accessed by a computer, but is not limited thereto. The memory may exist independently and be connected to the processor through a communication line. The memory may also be integrated with the processor.

[0157] Optionally, the computer-executable instructions in the embodiment of the present invention may also be referred to as application program codes, which is not specifically limited in the embodiment of the present invention.

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

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

[0160] Based on the same idea, the embodiments of this specification also provide a computer storage medium corresponding to the above embodiments, and the computer storage medium stores instructions, and when the instructions are executed, the method in the above embodiments is implemented.

[0161] The above mainly introduces the solution provided by the embodiment of the present invention from the perspective of the interaction between the various modules. It is understandable that, in order to realize the above functions, each module includes a hardware structure and / or software unit corresponding to the execution of each function. It should be easily appreciated by those skilled in the art that, in combination with the units and algorithm steps of each example described in the embodiments disclosed herein, the present invention can be implemented in the form of hardware or a combination of hardware and computer software. Whether a function is executed in the form of hardware or computer software driving hardware depends on the specific application and design constraints of the technical solution. Professional and technical personnel can use different methods to implement the described functions for each specific application, but such implementation should not be considered to exceed the scope of the present invention.

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

[0163] The processor in this specification may also have the function of a memory. The memory is used to store computer-executable instructions for executing the solution of the present invention, and the execution is controlled by the processor. The processor is used to execute the computer-executable instructions stored in the memory, thereby implementing the method provided by the embodiment of the present invention.

[0164] The memory may be a read-only memory (ROM) or other types of static storage devices that can store static information and instructions, a random access memory (RAM) or other types of dynamic storage devices that can store information and instructions, or an electrically erasable programmable read-only memory (EEPROM), a compact disc read-only memory (CD-ROM) or other optical disc storage, optical disc storage (including compressed optical disc, laser disc, optical disc, digital versatile disc, Blu-ray disc, etc.), a magnetic disk storage medium or other magnetic storage device, or any other medium that can be used to carry or store the desired program code in the form of instructions or data structures and can be accessed by a computer, but is not limited thereto. The memory may exist independently and be connected to the processor through a communication line. The memory may also be integrated with the processor.

[0165] Optionally, the computer-executable instructions in the embodiment of the present invention may also be referred to as application program codes, which is not specifically limited in the embodiment of the present invention.

[0166] The method disclosed in the above embodiment 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. In the implementation process, each step of the above method can be completed by an integrated logic circuit of hardware in the processor or an instruction in the form of software. The above processor may be a general-purpose processor, a digital signal processor (digital signal processing, DSP), an ASIC, a field-programmable gate array (field-programmable gate array, FPGA) or other programmable logic devices, discrete gates or transistor logic devices, discrete hardware components. The methods, steps and logic block diagrams disclosed in the embodiments of the present invention can be implemented or executed. The general-purpose processor may be a microprocessor or the processor may also be any conventional processor, etc. The steps of the method disclosed in the embodiment of the present invention can be directly embodied as being executed by a hardware decoding processor, or executed by a combination of hardware and software modules in the decoding processor. The software module may be located in a mature storage medium in the field such as a random access memory, a flash memory, a read-only memory, a programmable read-only memory or an electrically erasable programmable memory, a register, etc. The storage medium is located in the memory, and the processor reads the information in the memory and completes the steps of the above method in combination with its hardware.

[0167] Although the present invention is described herein in conjunction with various embodiments, in the process of implementing the claimed invention, those skilled in the art may understand and implement other variations of the disclosed embodiments by viewing the drawings, the disclosure, and the appended claims. In the claims, the word "comprising" does not exclude other components or steps, and "one" or "an" does not exclude multiple situations. A single processor or other unit may implement several functions listed in the claims. Certain measures are recorded in different dependent claims, but this does not mean that these measures cannot be combined to produce good results.

[0168] Although the present invention has been described in conjunction with specific features and embodiments thereof, it is apparent that various modifications and combinations may be made thereto without departing from the spirit and scope of the present invention. Accordingly, this specification and the accompanying drawings are merely exemplary illustrations of the present invention as defined by the appended claims and are deemed to cover any and all modifications, variations, combinations or equivalents within the scope of the present invention. Obviously, those skilled in the art may make various modifications and variations to the present invention without departing from the spirit and scope of the present invention. Thus, the present invention is intended to include such modifications and variations if they fall within the scope of the claims of the present invention and their equivalents.

Claims

1. A method for simulation modeling of atomic layer deposition process, characterized in that the method include: Defining structural information of a multi-dimensional substrate to be deposited in an atomic layer deposition process; The transport process of target molecules in the atomic layer deposition process is described using the multidimensional reaction-diffusion equation; 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 molecule and the surface reaction mechanism, the deposition rates at different positions on the surface of the multi-dimensional substrate are calculated; A simulation result corresponding to the multi-dimensional substrate is determined based on the deposition rate; the simulation result at least includes the evolution of the surface morphology of the multi-dimensional substrate with deposition time and the change of the deposition rate.

2. The atomic layer deposition process simulation modeling method according to claim 1, characterized in that: When the multidimensional substrate is a two-dimensional substrate, the multidimensional reaction-diffusion equation is a two-dimensional reaction-diffusion equation.

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

4. The atomic layer deposition process simulation modeling method according to claim 2, characterized in that: The target molecules are precursor molecules and reactant molecules in the atomic layer deposition process; The multidimensional reaction diffusion equation is used to describe the transport process of target molecules in the atomic layer deposition process, specifically including: When the multidimensional substrate is a two-dimensional substrate, the two-dimensional reaction diffusion equation is used: The transport process of the precursor molecules and the reactant molecules in the atomic layer deposition process is described; the precursor molecules and the reactant molecules in the atomic layer deposition process are both neutral particles; Where n i is the molecular number density of precursor molecules and reactant molecules, t represents the reaction time, x represents the horizontal coordinate, y represents the vertical coordinate, D x and D y are the diffusion coefficients in the x and y directions, respectively, and α(t, x, y) is the adsorption loss term; The two-dimensional reaction diffusion equation is solved by using the finite difference method to obtain the values ​​of the molecular number density of the precursor molecules and the reactant molecules at different positions on the substrate.

5. The atomic layer deposition process simulation modeling method according to claim 2, characterized in that: The Langmuir adsorption principle is used to describe the surface reaction mechanism of the target molecule in the atomic layer deposition process, specifically including: Based on the Langmuir adsorption principle, the formula is used: Describe the reaction process between precursor molecules and substrate surface; Among them, A g represents the precursor in the first half reaction, Indicates the active reaction sites on the substrate surface, Indicated by A g and Active reactive groups formed by interaction on the substrate surface; Using the formula: Describe the reaction process of reactant molecules reacting with substrate and precursor molecules to produce reactants; Among them, B g represents the coreactant in the second half reaction, represents the last grown film.

6. The atomic layer deposition process simulation modeling method according to claim 1, characterized in that: The step of calculating the deposition rates at different positions on the surface of the multi-dimensional substrate based on the transport process of the target molecule and the surface reaction mechanism specifically includes: Using the formula: θ(t)=(1-f)θ A +fθ B Calculate the coverage function of precursor molecules and reactant molecules; Among them, θ i (t) represents the coverage function of precursor molecules and reactant molecules, n i represents the molecular number density of precursor molecules and reactant molecules, P reaci represents the reaction probability of the precursor molecule and the coreactant molecule, P reac represents the total reaction probability, s0 represents the average area of ​​the reaction site, v thi represents the average molecular motion speed, and f represents the proportion of reaction sites in the entire ALD reaction process when the co-reactant molecules react with the active reaction groups generated by the first half reaction; Using the formula: The deposition rate of the atomic layer deposition process is calculated; Where GPC(t) represents the deposition rate, ρ represents the density of the generated film, and M m Represents the average mass of a single film molecule.

7. The atomic layer deposition process simulation modeling method according to claim 6, characterized in that: The simulation result corresponding to the multi-dimensional substrate is determined based on the deposition rate; the simulation result at least includes the evolution of the surface morphology of the multi-dimensional substrate with the deposition time and the change of the deposition rate, specifically including: Based on the deposition rate, the formula is used: Realize the simulation results corresponding to the two-dimensional substrate under different simulation cycles; in, represents the level set evolution equation, d p represents the diffusion rate during the evolution process, is the Dirac equation, is the speed stop equation, μ represents the coefficient of the distance regularization term, div() represents the divergence calculation, represents the gradient calculation, represents the spatial coordinates of the substrate, and g represents the boundary detection function.

8. An atomic layer deposition process simulation modeling device, characterized in that: The device includes: A substrate structure information definition module, used to define the structure information of a multi-dimensional substrate to be deposited in an 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 the multidimensional reaction-diffusion equation; 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; A deposition rate calculation module, used to calculate the deposition rates at different positions on the surface of the multi-dimensional substrate based on the transport process of the target molecule and the surface reaction mechanism; A process simulation module, used for determining a simulation result corresponding to the multi-dimensional substrate based on the deposition rate; The simulation results at least include the evolution of the surface morphology of the multi-dimensional substrate with deposition time and the change of deposition rate.

9. An atomic layer deposition process simulation modeling device, characterized in that the device include: A memory, a processor, and a communication interface coupled to the processor; The memory stores a computer program executable by the processor; When the processor runs the computer program, it executes the atomic layer deposition process simulation modeling method according to any one of claims 1 to 7.

10. A computer storage medium, characterized in that: The computer storage medium stores instructions, and when the instructions are executed, the atomic layer deposition process simulation modeling method according to any one of claims 1 to 7 is implemented.

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