An investigation was made of the diffusion of arsenic in [100]-uniaxially compressive and tensile stressed silicon with density functional simulations, for stress values up to 1.8GPa. At a temperature of 1000 C, the diffusion coefficient of the most prevalent As vacancy pair (As-V) was found to be up to eight times higher in compressively strained silicon than in the unstrained case. Under tensile strain, the diffusion coefficient was found to be changed by a factor of up to 0.8. In molecular dynamics simulations, As-V was observed to diffuse via a ring mechanism in relaxed silicon, with a calculated overall energy barrier of 1.29eV. Poisson’s ratio of uniaxially strained silicon in the [100] direction was calculated to be 0.26.

Ab initio Calculations of Arsenic in Silicon: Diffusion Mechanism and Strain Dependence. K.Vollenweider, B.Sahli, W.Fichtner: Physical Review B, 2010, 81[17], 174119