A predictive simulation was presented for dopant diffusion under anisotropic non-uniform stress/strain conditions using two different simulation techniques: continuum and atomistic kinetic Monte Carlo. Due to the differing natures of these techniques, different implementations were developed. The continuum model used an anisotropic tensor matrix to simulate diffusion. For the atomistic model, diffusion involved the composition of multiple hops having different rates. For each particle, a different migration rate per axis was used. The value of the rate took account of the local stress tensor. The stress was also used to model surface point defect injection and dopant pairing. The models were included in a simulator as an extension of already-existing models. It was shown that both continuum and atomistic approaches predicted similar behaviors for boron diffusion under tensile and compressive stresses in 2D.

Anisotropic Dopant Diffusion in Si under Stress Using Both Continuum and Atomistic Methods. I.Martin-Bragado, I.Avci, K.El Sayed, V.Koltyzhenkov, E.Lyumkis, M.D.Johnson: Journal of Computational Electronics, 2008, 7[3], 103-6