Boron diffusion in biaxially tensile strained {001} Si and SiGe layers was studied using kinetic Monte Carlo methods. Strain was created by artificially adding germanium for the theoretical analysis. The strain energy of the charged defects was deduced from ab initio calculations whereas the diffusivity of boron was extracted from the Arrhenius formula. The influence of the germanium content upon the diffusivity of the impurity atom was thus estimated. The kinetic Monte Carlo study revealed that the diffusion of boron atoms was retarded by increasing germanium mole fraction in the strained silicon layer. The functional dependence of the in-plane strain as well as the out-of-plane strain was derived as a function of the germanium mole fraction, as based upon the distribution of equivalent stress along the Si/SiGe interface.

Atomistic Modeling for Boron Diffusion in Strained Silicon Substrate. Y.K.Kim, K.S.Yoon, J.S.Kim, H.G.Kim, T.Won: Molecular Simulation, 2008, 34[1], 41-5