Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms

Joseph R. Vella, David B. Graves

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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 Cl 2 molecules.

Original languageEnglish (US)
Article number063203
JournalJournal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
Volume40
Issue number6
DOIs
StatePublished - Dec 1 2022

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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