Boron diffusion in biaxial tensile-strained {001} Si and SiGe layers was studied using kinetic Monte Carlo methods. Strain was created in the silicon by adding germanium in order to perform the theoretical analysis. The generation of strain in silicon influenced the diffusivity as well as the penetration profile during the implantation. The strain energy for the charged defects was calculated from ab initio calculation while the diffusivity of boron was extracted from Arrhenius formula. The influence of the germanium content on the dopant diffusivity was estimated here. The kinetic Monte Carlo study revealed that the diffusion of the B atoms was retarded with increasing Ge mole fraction in a strained silicon layer. A functional dependence of the in-plane strain as well as the out-of-plane strain on the Ge mole fraction was derived, and was related to the distribution of equivalent stresses along the Si/SiGe interface.

Atomistic Simulation of Boron Diffusion with Charged Defects and Diffusivity in Strained Si/SiGe. Y.K.Kim, K.S.Yoon, J.S.Kim, T.Won: Journal of Nanoscience and Nanotechnology, 2007, 7[11], 4084-8. See also: Journal of the Korean Physical Society, 2007, 51[2], S270-4