Jul 5, 2019

Unified model of diffusion of interstitial oxygen in silicon and germanium crystals

A theoretical modelling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the diffusion process of an interstitial oxygen atom (Oi) is controlled by the optimum configuration of three silicon (germanium) atoms nearest to Oi. The calculated values of the activation energy ΔEa(Si) = 2.59 eV, ΔEa(Ge) = 2.05 eV and pre-exponential factor D0(Si) = 0.28 cm2 s−1, D0(Ge) = 0.39 cm2 s−1 are in good agreement with experimental ones and for the first time describe perfectly the experimental temperature dependence of the Oi diffusion constant in Si crystals (T = 350–1200 °C). Hydrostatic pressure (P80 kbar) results in a linear decrease of the diffusion barrier (\partial_P \Delta E_{\mathrm {a}} (P)=-4.38\times 10^{-3}~{\mathrm {eV~kbar^{-1}}}  for Si crystals). The calculated pressure dependence of Oi diffusivity in silicon crystals agrees well with the pressure-enhanced initial growth of oxygen-related thermal donors.

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