title: Diffusion of the diboron pair in silicon.
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 [B-B](s)-< 001> to an equivalent structure at an adjacent equivalent site through three local minimum states denoted as [B-B](s)-< 111>, B(s)-B (i), and B(s)-B (s)-Si (i). 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).
authors.affiliation: Materials and Process Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, California 91125, USA.
authors.forename: Gyeong S
authors.initials: GS
authors.lastname: Hwang
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard