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First-Principles Calculations Of Diffusion Of Chlorine Atoms In GaAs

Published online by Cambridge University Press:  15 February 2011

Takahisa Ohno ,
Taizo Sasaki  and
Akihito Taguchi
Takahisa Ohno
Affiliation:
National Research Institute for Metals, Tsukuba-shi, Ibaraki 305, Japan
Taizo Sasaki
Affiliation:
National Research Institute for Metals, Tsukuba-shi, Ibaraki 305, Japan
Akihito Taguchi
Affiliation:
NTT Basic Research Laboratories, Atsugi-shi, Kanagawa 243-01, Japan
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Abstract

The properties of chlorine atoms in crystalline GaAs, such as stable configurations, migration paths, charge-state effects, and interaction with dopant atoms are theoretically investigated. The calculations are based on the local density functional theory using first-principles pseudopotentials in a supercell geometry. We determine the stable charge state of an isolated Cl atom as a function of the Fermi energy. When the Fermi level is situated at the top of the valence band of GaAs, the Cl atom occupies preferentially the bond-center site of a Ga-As bond in the positive charge state. The Cl atom diffuses through the GaAs crystal via a path in the region of high electron density, with a fairly large energy barrier. When the Fermi level is at the bottom of the conduction band, the lowest-energy configuration of the Cl atom is the tetrahedral interstitial site in the negative charge state and the bond center site is very slightly higher in energy. In Si-doped GaAs, the C1 atom occupies the tetrahedral interstitial site with the substitutional Si donor atom as a nearest neighbor, forming a neutral Cl-Si complex. The Cl-Si complex is weak and easily dissociates into the isolated C1 and Si atoms in GaAs. A comparison will be made between the behavior of Cl and F atoms in GaAs.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 442: Symposium E – Defects in Electronic Materials II , 1996 , 529
Copyright
Copyright © Materials Research Society 1997

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