First-Principles Molecular-Dynamics Study of Native Oxide Growth on Si(001)

Lucio Colombi Ciacchi and Mike C. Payne
Phys. Rev. Lett. 95, 196101 – Published 2 November 2005

Abstract

Through first-principles molecular dynamics we study the low-temperature oxidation of the Si(001) surface from the initial adsorption of an O2 molecule to the formation of a native oxide layer. Peculiar features of the oxidation process are the early, spontaneous formation of Si4+ 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.

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  • Received 2 March 2005

DOI:https://doi.org/10.1103/PhysRevLett.95.196101

©2005 American Physical Society

Authors & Affiliations

Lucio Colombi Ciacchi and Mike C. Payne

  • Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom

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Issue

Vol. 95, Iss. 19 — 4 November 2005

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