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Atomistic Modeling of III-V Semiconductors: Thermodynamic Equilibrium and Growth Kinetics

Published online by Cambridge University Press:  17 March 2011

Frank Grosse ,
William Barvosa-Carter ,
Jennifer J. Zinck  and
Mark F. Gyure
Frank Grosse
Affiliation:
Department of Mathematics, University of California, Los Angeles, CA 2HRL Laboratories, LLC, Malibu, CA
William Barvosa-Carter
Affiliation:
HRL Laboratories, LLC, Malibu, CA
Jennifer J. Zinck
Affiliation:
HRL Laboratories, LLC, Malibu, CA
Mark F. Gyure
Affiliation:
HRL Laboratories, LLC, Malibu, CA
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Abstract

Growth kinetics and thermodynamic equilibrium can both be determining factors at different stages of III-V semiconductor heteroepitaxy. We study their interplay, employing kinetic Monte Carlo simulations for the InAs(001) surface. The simulation contains atomistic details of both species, including the stability of different reconstructions and their kinetics. The behavior of the surface in thermodynamic equilibrium, including different reconstructions, is determined exclusively by extensive total energy calculations employing ab initio density functional theory. The continuous phase transition between the α2(2x4) and β2(2x4), predicted by theory, is confirmed by experiment. At full layer coverage, a recovery of the stable reconstruction is observed. The different time scales associated with As2 and In are discussed with respect to equilibrium and kinetics.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 701: Symposium T – Statistical Mechanical Modeling in Materials Research , 2001 , T3.6.1
Copyright
Copyright © Materials Research Society 2002

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References

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