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Abstract <p>Molecular dynamics simulation of high-energy deposition of thin silicon dioxide films has been carried out, aimed at investigating their structural features relevant for modern applications. The structural parameters of the films have been calculated, and it is shown that the key calculated parameters, such as bond lengths, bond angles, and the positions of the peaks in the radial distribution function, are in good agreement with experimental data. The relative concentrations of point defects affecting the optical properties of the films, including their radiation resistance, have been determined. A two-stage computational scheme was used: the deposition simulation was performed within the two-body DESIL force field, which allows for studying films of technologically relevant dimensions, while their structural parameters were calculated using the more accurate ReaxFF force field. This scheme enabled a significant increase in the computational efficiency of the simulation and yielded new, more accurate data on the concentration of point defects.</p>

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Atomistic Modeling of the Structure of Thin Silicon Dioxide Films Using the ReaxFF Force Field

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • F. V. Grigoriev,
  • S. S. Torbin,
  • V. G. Zhupanov,
  • P. A. Novikov,
  • V. B. Sulimov,
  • A. V. Tikhonravov

摘要

Abstract

Molecular dynamics simulation of high-energy deposition of thin silicon dioxide films has been carried out, aimed at investigating their structural features relevant for modern applications. The structural parameters of the films have been calculated, and it is shown that the key calculated parameters, such as bond lengths, bond angles, and the positions of the peaks in the radial distribution function, are in good agreement with experimental data. The relative concentrations of point defects affecting the optical properties of the films, including their radiation resistance, have been determined. A two-stage computational scheme was used: the deposition simulation was performed within the two-body DESIL force field, which allows for studying films of technologically relevant dimensions, while their structural parameters were calculated using the more accurate ReaxFF force field. This scheme enabled a significant increase in the computational efficiency of the simulation and yielded new, more accurate data on the concentration of point defects.