Method for constructing microscopic reaction model in polycrystalline silicon efficient deposition process

A deposition process and reaction model technology, applied in the fields of instrumentation, computational theoretical chemistry, informatics, etc., can solve the problems that macroscopic simulation methods cannot simulate chemical reaction processes, it is difficult to directly characterize the dynamic evolution of products, and lack of in-situ detection, etc., to achieve Flexible setting of model parameters, increased ease of operation, and high modeling efficiency

Pending Publication Date: 2021-10-22
CHINA ENFI ENGINEERING CORPORATION
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  • Claims
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Problems solved by technology

However, the current experimental methods lack in-situ detection technology, and it is difficult to directly characterize the dynamic evolution law of the product at a high temperature of 1100 °C; the macroscopic simulation method cannot simulate the chemical rea

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  • Method for constructing microscopic reaction model in polycrystalline silicon efficient deposition process
  • Method for constructing microscopic reaction model in polycrystalline silicon efficient deposition process

Examples

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Embodiment 1

[0045] Applying MS software, first construct a single SiHCl 3 and H 2 Molecules; after the geometric structure optimization of the two molecules by the Universal force field, the SiHCl 3 and H 2 Molecule according to gas density is 0.001g / cm 3 Mixed, where SiHCl 3 and H 2 The number of molecules is 10 and 100 respectively, and the gas phase mixed gas model is obtained Import a single Si unit cell into MS through the operation steps of File→Import→Structures→ceramics→Si.msi in the menu bar 26 Si unit cells are periodically generated in the x and y directions, and 2 Si unit cells are periodically generated in the z direction to construct a Si supercell containing 26×26×2 Si unit cells; modify the Si supercell in z The length of the direction is Simulation box for building chemical reaction models The mixed gas is introduced above the center of the xy plane of the Si substrate to obtain the initial structure of the chemical reaction model, where the vacuum layer bet...

Embodiment 2

[0047] Applying MS software, first construct a single SiHCl 3 and H 2 Molecules; after the geometric structure optimization of the two molecules by the Universal force field, the SiHCl 3 and H 2 Molecule according to gas density is 0.001g / cm 3 Mixed, where SiHCl 3 and H 2 The number of molecules is 20 and 200 respectively, and the gas phase mixed gas model is obtained Import a single Si unit cell into MS through the operation steps of File→Import→Structures→ceramics→Si.msi in the menu bar 32 Si unit cells are periodically generated in the x and y directions respectively, and 2 Si unit cells are periodically generated in the z direction to construct a Si supercell containing 32×32×2 Si unit cells; modify the Si supercell in z The length of the direction is Simulation box for building chemical reaction models The mixed gas is introduced above the center of the xy plane of the Si substrate to obtain the initial structure of the chemical reaction model, where the vac...

Embodiment 3

[0049] Applying MS software, first construct a single SiHCl 3 and H 2Molecules; after the geometric structure optimization of the two molecules by the Universal force field, the SiHCl 3 and H 2 Molecules according to the gas density of 0.005g / cm 3 Mixed, where SiHCl 3 and H 2 The number of molecules is 30 and 300 respectively, and the gas phase mixed gas model is obtained Import a single Si unit cell into MS through the operation steps of File→Import→Structures→ceramics→Si.msi in the menu bar 22 Si unit cells are periodically generated in the x and y directions, and 2 Si unit cells are periodically generated in the z direction to construct a Si supercell containing 22×22×2 Si unit cells; modify the Si supercell in z The length of the direction is Simulation box for building chemical reaction models The mixed gas is introduced above the center of the xy plane of the Si substrate to obtain the initial structure of the chemical reaction model, where the vacuum layer...

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Abstract

The invention discloses a method for constructing a microscopic reaction model in a polycrystalline silicon efficient deposition process, and the method comprises the following steps: a, constructing a microscopic distribution state of gas and a microscopic distribution state of atoms on the surface of a silicon rod; b, constructing a simulation box, and introducing gas into the simulation box to obtain a preliminary chemical reaction model; c, optimizing the chemical reaction model; d, fixing all atoms in a unit cell layer at the bottom end of the Si substrate in the chemical reaction model to complete the construction of the chemical reaction model. According to the invention, through a mode of fixing the Si unit cell layer, the problem that the Si substrate cannot keep a stable configuration at a high temperature and is easy to agglomerate is effectively solved; a Si substrate (Si supercell) is constructed in a mode of periodically repeating Si unit cells, and continuous and uninterrupted Si rod surface simulation is realized. The chemical reaction model construction method is suitable for the chemical vapor deposition process of polycrystalline silicon, and is also suitable for the gas-solid two-phase modeling process of other chemical vapor deposition processes.

Description

technical field [0001] The invention belongs to the field of molecular dynamics simulation calculation, and in particular relates to a method for constructing a microscopic reaction model of a high-efficiency deposition process of polysilicon. Background technique [0002] Polysilicon is an important industrial raw material for the information industry and solar photovoltaic power generation industry. It is a strategic frontier material that the state encourages to develop, and it is also an indispensable and important industrial raw material for supercomputers, aerospace, and cutting-edge weapons. With the rapid development of my country's electronics industry and the wide application of polysilicon in high-tech fields, the market demand for high-quality electronic grade polysilicon is growing rapidly. Accelerating the localization of strategic basic raw materials such as high-purity electronic-grade polysilicon for integrated circuit chips is related to national economy, s...

Claims

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Application Information

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IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 李艳平严大洲杨涛温国胜姚心万烨司文学孙强张升学
Owner CHINA ENFI ENGINEERING CORPORATION
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