Authors: S.M. Valone, D.E. Hanson and J.D. Kress
Affilation: Los Alamos National Laboratory, United States
Pages: 29 - 34
Keywords: molecular dynamics simulations, thermochemistry, reactive ion etching of silicon, CL, CL2, Br and Br2 cations.
Simulations of Cl plasma etch of Si surfaces with MD techniques agree reasonably well with the available experimental information on yields and surface morphologies. This information has been supplied to a Monte Carlo etch profile  resulting in substantial agreement with comparable inputs provided through controlled experiments. To the extent that more recent measurements of etch rates are more reliable than older ones, preliminary MD simulations using bond-order corrections to the atomic interactions between neighboring Si atoms on the surface improves agreement with experiment through an increase in etch rate and improved agreement with XPS measurements of surface stoichiometry. Thermochemical and geometric analysis of small Si-Br molecules is consistent with the current notions of the effects of including brominated species in etchant gases.