Abstract
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 language | English |
|---|---|
| Journal | Physical Review Letters |
| Volume | 89 |
| Issue number | 5 |
| DOIs | |
| State | Published - 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.