Ab initio calculation of As-vacancy deactivation and interstitial-mediated As diffusion in strained Si

We investigate As-vacancy deactivation and interstitial-mediated As diffusion in strained Si by using density functional theory calculation. First, we find that biaxial tensile strain will not have a significant effect on the binding energies of As-vacancies. Second, tensile strain increases the stability of the diffusing As-Si
_i
pairs. Our results could be one of the reasons that explain why As activation/deactivation and interstitial-mediated As TED has a weak dependence on biaxial tensile strain experimentally