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Boron Diffusion Mechanism in Silicon Oxide Using AB Initio Methods

Published online by Cambridge University Press:  17 March 2011

V. Zubkov,
J. P. Senosiain,
S. Aronowitz,
V. Sukharev and
C. B. Musgrave
V. Zubkov
Affiliation:
LSI Logic Santa Clara
J. P. Senosiain
Affiliation:
Department of Materials Science & Engineering, Stanford University
S. Aronowitz
Affiliation:
LSI Logic Santa Clara
V. Sukharev
Affiliation:
LSI Logic Santa Clara
C. B. Musgrave
Affiliation:
Department of Chemical Engineering, Stanford University
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Abstract

Density functional theory was employed to explore the diffusion mechanism of boron in amorphous silicon oxide. The oxide was modeled with clusters of various sizes, and both neutral boron atoms and cations were considered. Three stable structures were found where B (or B+) was inserted into oxide: one in which B (or B+) is divalent and two in which B (or B+) is trivalent. Boron diffusion through silicon oxide proceeds as a sequence of B hops from one inserted position to another. For neutral boron the rate limiting step is B hop from one of trivalent structures to a divalent one with activation energies (Ea) in the range of 2.0-3.1 eV, depending on the model cluster. In the case of a cation the rate-limiting step is the B+ hop over the O atom in a divalent structure Si-B+-O-Si with calculated Ea of 2.4-2.8 eV. Experimental activation energies for B diffusion in silicon oxide are in the 2.3 - 4.2 eV range. Our results suggest that both neutral and cation boron can participate in B diffusion in oxide.

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