General Model of Diffusion of Interstitial Oxygen in Silicon and Germanium Crystals

TL;DR

This paper presents a comprehensive theoretical model for oxygen diffusion in silicon and germanium crystals, accurately matching experimental data and exploring the effects of high pressure on diffusion behavior.

Contribution

It introduces a new theoretical framework that accurately predicts oxygen diffusivity and its pressure dependence in silicon and germanium crystals, validated by experimental data.

Findings

Diffusion process controlled by local atomic configuration.

Calculated activation energies closely match experimental values.

Hydrostatic pressure decreases diffusion barrier linearly.

Abstract

A theoretical modeling 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 Ea(Si)= 2.59 eV, Ea(Ge)= 2.05 eV and pre-exponential factor Do (Si) = 0.28 sm2 s-1, Do (Ge) = 0.39 sm2 s-1 are in a good agreement with experimental ones and for the first time describe perfectly an experimental temperature dependence of the Oi diffusion constant in Si crystals (T=350 - 1200 C). Hydrostatic pressure (P<80 kbar) results in a linear decrease of the diffusion barrier (dEa/dP = -4.38 10(-3) 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.