Abstract
Through first-principles molecular dynamics we study the low-temperature oxidation of the Si(001) surface from the initial adsorption of an molecule to the formation of a native oxide layer. Peculiar features of the oxidation process are the early, spontaneous formation of species, and the enhanced reactivity of the surface while the reactions proceed, until saturation is reached at a coverage of 1.5 ML. The channels for barrierless oxidation are found to be widened in the presence of both boron and phosphorous impurities.
- Received 2 March 2005
DOI:https://doi.org/10.1103/PhysRevLett.95.196101
©2005 American Physical Society