Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms
Abstract
A modified classical molecular dynamics (MD) force field is presented for the interaction between silicon (Si) and chlorine (Cl). The original version of the force field is shown to significantly overestimate the probability of Si etching by thermal Cl atoms. However, the modified force field corrects this problem and results in generally good agreement with experimental data. Further, it is shown that while the modification of the force field improves the prediction of Si spontaneous etching with Cl atoms, it does not degrade predictions of atomic-layer etching of Si with Cl2 molecules.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 14, 2022
- Source ID
- 10.1116/6.0002027
Entities
People
- David B. Graves
- Joseph R Vella
Organizations
- Princeton Plasma Physics Laboratory
- Princeton University
- United States Department of Energy