An investigation was made, of B diffusion in strained Si, by using density functional theory calculations. The migration barriers and formation energies of the B-Si complexes were calculated for various charge states in the biaxial tensile strained {001} Si layer. The migration barriers and formation energies overall intend to decrease under strain at all charge states. For neutral and negatively charged B-Si complexes, the migration barrier reduces along the strain plane while the barrier in the direction perpendicular to strain plane remained unchanged, but there was no anisotropy in B diffusion for positively charged B-Si complexes.

Theoretical Study of B Diffusion with Charged Defects in Strained Si. L.Lin, T.Kirichenko, B.R.Sahu, G.S.Hwang, S.K.Banerjee: Physical Review B, 2005, 72[20], 205206 (8pp)