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Kinetic Monte Carlo Simulation of Diamond Film Growth with the Inclusion of Surface Migration

Published online by Cambridge University Press:  10 February 2011

Armando Netto  and
Michael Frenklach
Armando Netto
Affiliation:
Department of Mechanical Engineering, University of California, Berkeley, California 94720-1740
Michael Frenklach
Affiliation:
Department of Mechanical Engineering, University of California, Berkeley, California 94720-1740
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Abstract

Diamond films are of interest in many practical applications but the technology of producing high-quality, low-cost diamond is still lacking. To reach this goal, it is necessary to understand the mechanism underlying diamond deposition. Most reaction models advanced thus far do not consider surface diffusion, but recent theoretical results, founded on quantum-mechanical calculations and localized kinetic analysis, highlight the critical role that surface migration may play in growth of diamond films. In this paper we report a three-dimensional time-dependent Monte Carlo simulations of diamond growth which consider adsorption, desorption, lattice incorporation, and surface migration. The reaction mechanism includes seven gas-surface, four surface migration, and two surface-only reaction steps. The reaction probabilities are founded on the results of quantum-chemical and transition-state-theory calculations. The kinetic Monte Carlo simulations show that, starting with an ideal {100}-(2×1) reconstructed diamond surface, the model is able to produce a continuous film growth. The smoothness of the growing film and the developing morphology are shown to be influenced by rate parameter values and by deposition conditions such as temperature and gaseous species concentrations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 527: Symposium Z – Diffusion Mechanisms in Crystalline Materials , 1998 , 383
Copyright
Copyright © Materials Research Society 1998

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References

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