Theoretical study of B diffusion with charged defects in strained Si

We investigate B diffusion in strained Si by using density functional theory calculations. We calculate the migration barriers and formation energies of the B-Si complexes at different 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 remains unchanged, but there is no anisotropy in B diffusion for positively charged B-Si complexes.