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Combining Molecular Dynamics and Monte Carlo Simulations to Model Chemical Vapor Deposition: Application to Diamond

Published online by Cambridge University Press:  26 February 2011

D.W. Brenner ,
D.H. Robertson ,
R.J. Carty ,
D. Srivastava  and
B.J. Garrison
D.W. Brenner
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
D.H. Robertson
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
R.J. Carty
Affiliation:
Department of Chemistry, Pennsylvania State University, University Park, PA 16802
D. Srivastava
Affiliation:
Department of Chemistry, Pennsylvania State University, University Park, PA 16802
B.J. Garrison
Affiliation:
Department of Chemistry, Pennsylvania State University, University Park, PA 16802
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Abstract

Gas-surface reactions of the type that contribute to growth during the chemical vapor deposition (CVD) of diamond films are generally completed in picoseconds, well within timescales accessible by molecular dynamics (MD) simulations. For low-pressure deposition, however, the time between collisions for a surface site can be microseconds, which makes direct modeling of CVD crystal growth impossible using standard MD methods. To effectively bridge this discrepancy in timescales, the gas-surface reactions can be modeled using MD trajectories, and then this data can be used to define probabilities in a Monte Carlo algorithm where each step represents a gas-surface collision. We illustrate this approach using the reaction of atomic hydrogen with a diamond (111) surface as an example, where we use abstraction and sticking probabilities generated using classical trajectories in a simple Monte Carlo algorithm to determine the number of open sites as a function of temperature. We also include models for the thermal desorption of hydrogen that predict that growth temperatures are not restricted by the thermal loss of chemisorbed hydrogen.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 255
Copyright
Copyright © Materials Research Society 1992

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