First-principles-derived dynamics of a surface reaction: Fluorine etching of Si(100).

Abstract

We present a realistic simulation of the reaction of fluorine with Si(100). Isothermal molecular dynamics simulations, using an analytic many-body potential fit to first-principles quantum mechanical adsorbate-surface and experimental gas phase data, show the initial buildup of the fluorosilyl layer necessary for etching. Several aspects of the microscopic mechanism are revealed. These simulations represent the first time that first-principles-derived surface reaction dynamics have been carried out; we show that this approach is critical to obtaining physically correct results.