用机器学习原子间势研究硅的干/湿氧化过程

IF 2.7 3区 物理与天体物理 Q2 PHYSICS, APPLIED
Huyang Li, Yuhang Jing, Zhongli Liu, Lingzhi Cong, Junqing Zhao, Yi Sun, Weiqi Li, Jihong Yan, Jianqun Yang, Xingji Li
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引用次数: 0

摘要

我们开发了一种具有 DFT 精确度的精确而高效的机器学习势,并将其应用于硅干/湿氧化过程,以研究硅 (001) 表面热氧化的基本物理学原理。通过将硅的熔点和结构特性、a-SiO2 的结构特性以及硅表面的吸附特性与实验和 DFT 数据进行比较,验证了该势垒的准确性。在随后的热氧化模拟中,我们成功再现了实验中湿法氧化的加速生长现象,详细讨论了氧化物的生长过程,并阐明了加速生长是由于体系中的氢既增强了硅表面对氧的吸附,又促进了氧原子的迁移。最后,我们对氧化结构进行了退火处理,统计了退火前后结构中的缺陷信息,并分析了退火过程中的缺陷演化行为。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A machine-learning interatomic potential to study dry/wet oxidation process of silicon
We developed an accurate and efficient machine learning potential with DFT accuracy and applied it to the silicon dry/wet oxidation process to investigate the underlying physics of thermal oxidation of silicon (001) surfaces. The accuracy of the potential was verified by comparing the melting point and structural properties of silicon, the structural properties of a-SiO2, and the adsorption properties on the silicon surface with experiment and DFT data. In subsequent thermal oxidation simulations, we successfully reproduced the accelerated growth phenomenon of the wet oxidation in the experiment, discussed the oxide growth process in detail, and elucidated that the accelerated growth is due to hydrogen in the system that both enhances the adsorption of oxygen on the silicon surface and promotes the migration of oxygen atoms. Finally, we annealed the oxidized structure, counted the defect information in the structure before and after annealing, and analyzed the defect evolution behavior during the annealing process.
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来源期刊
Journal of Applied Physics
Journal of Applied Physics 物理-物理:应用
CiteScore
5.40
自引率
9.40%
发文量
1534
审稿时长
2.3 months
期刊介绍: The Journal of Applied Physics (JAP) is an influential international journal publishing significant new experimental and theoretical results of applied physics research. Topics covered in JAP are diverse and reflect the most current applied physics research, including: Dielectrics, ferroelectrics, and multiferroics- Electrical discharges, plasmas, and plasma-surface interactions- Emerging, interdisciplinary, and other fields of applied physics- Magnetism, spintronics, and superconductivity- Organic-Inorganic systems, including organic electronics- Photonics, plasmonics, photovoltaics, lasers, optical materials, and phenomena- Physics of devices and sensors- Physics of materials, including electrical, thermal, mechanical and other properties- Physics of matter under extreme conditions- Physics of nanoscale and low-dimensional systems, including atomic and quantum phenomena- Physics of semiconductors- Soft matter, fluids, and biophysics- Thin films, interfaces, and surfaces
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