Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field

Area of Science:

• Materials Science
• Computational Chemistry
• Surface Science

Background:

• Silicon dioxide (SiO2) is a critical material in microelectronics.
• Etching processes, particularly with hydrogen fluoride (HF), are essential for SiO2 fabrication.
• Accurate simulation of these etching processes at the atomic level is challenging.

Purpose of the Study:

• To develop a reactive force field (ReaxFF) for simulating the etching of SiO2 by HF.
• To validate the ReaxFF parameters using quantum mechanical (QM) calculations.
• To investigate the atomistic mechanisms and yields of SiO2 etching using molecular dynamics (MD) simulations.

Main Methods:

• Development of a ReaxFF for the Si/O/H/F system.
• Generation of QM training sets using density functional theory (DFT) for parameter optimization.
• Molecular dynamics (MD) simulations of SiO2 etching with HF.

Main Results:

• ReaxFF parameters were optimized using QM data, showing good agreement for structures and energies.
• MD simulations successfully modeled the SiO2 etching process with HF.
• Etching yield and product formation were analyzed concerning HF incident energy.

Conclusions:

• The developed ReaxFF provides a reliable tool for simulating SiO2 etching.
• The study offers atomistic insights into the surface reactions during SiO2 etching.
• This method can aid in optimizing etching processes for materials applications.