Diffusion of the Diboron Pair in Silicon

Gyeong S. Hwang, William A. Goddard

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We propose a novel mechanism for the diffusion of a diboron pair in Si, based on first principles density functional theory. We find a reaction pathway along which the boron pair diffuses from one lowest energy configuration of [Formula presented] to an equivalent structure at an adjacent equivalent site through three local minimum states denoted as [Formula presented], [Formula presented], and [Formula presented]. The activation energy for the diffusion is estimated to be 1.81 eV in the generalized gradient approximation. A kinetic model suggests that the diboron diffusion plays an important role in determining diffusion profiles during ultrashallow junction processing (which requires high boron-dopant concentration as well as high annealing temperature).

Original languageEnglish
JournalPhysical Review Letters
Issue number5
StatePublished - 2002

Bibliographical note

Funding Information:
We thank Masamitsu Uehara and Yuzuru Sato of Seiko-Epson for suggesting this problem and providing many helpful discussions. We thank Seiko-Epson for providing financial support. The facilities of the MSC are also supported by grants from DOE-ASCI, ARO/DURIP, ARO/MURI, NIH, Chevron-Texaco, Beckman Institute, 3M, Dow Chemical, Avery-Dennison, Kellogg’s, and Asahi Chemical.


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