Quantitative estimate of H abstraction by thermal SiH3 on hydrogenated Si(001)(2×1)

S. Cereda, M. Ceriotti, F. Montalenti, M. Bernasconi, and Leo Miglio
Phys. Rev. B 75, 235311 – Published 11 June 2007

Abstract

A very high probability (60%) for H abstraction induced by SiH3 thermal impacts on the Si(001)(2×1) hydrogenated surface is reported, as a consequence of the Eley-Rideal mechanism by which a silane molecule is formed. The reaction probability is computed within a fully dynamical approach. After running a limited set of ab initio Car-Parrinello simulations to validate a suitable empirical potential, an actual probability for the mechanism was estimated by averaging over thousands of classical molecular dynamics simulations. The probability of H abstraction is shown to be quite constant in the typical experimental range for plasma-enhanced chemical vapor deposition. Very low evidence for insertion of the radical into surface Si-Si bonds is found.

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  • Received 31 January 2007

DOI:https://doi.org/10.1103/PhysRevB.75.235311

©2007 American Physical Society

Authors & Affiliations

S. Cereda, M. Ceriotti, F. Montalenti*, M. Bernasconi, and Leo Miglio

  • L-NESS and Dipartimento di Scienza dei Materiali, Università degli Studi di Milano-Bicocca, Via Cozzi 53, I-20125 Milano, Italy

  • *Email address: francesco.montalenti@unimib.it

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Vol. 75, Iss. 23 — 15 June 2007

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