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Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

Published online by Cambridge University Press:  01 February 2011

Scott A. Harrison ,
Thomas F. Edgar  and
Gyeong S. Hwang
Scott A. Harrison
Affiliation:
Department of Chemical Engineering, University of Texas at Austin Austin, TX 78712
Thomas F. Edgar
Affiliation:
Department of Chemical Engineering, University of Texas at Austin Austin, TX 78712
Gyeong S. Hwang
Affiliation:
Department of Chemical Engineering, University of Texas at Austin Austin, TX 78712
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Abstract

Based on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 864: Symposium E – Semiconductor Defect Engineering-Materials, Synthesis Structures and Devices , 2005 , E9.1
Copyright
Copyright © Materials Research Society 2005

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