Charge of self-interstitials and boron-interstitial pairs as a function of doping concentration

In this paper, we discuss the accuracy of ab initio calculations for self-interstitial and boron diffusion in silicon in light of recent experimental data by De Salvador et al. and Bracht et al. Mapping the experimental data onto the activation energy vs. Fermi-level representation commonly used to display ab initio results, we show that the experimental results are consistent with each other. While the theoretical LDA value for the boron activation energy as a function of the Fermi level agrees well with experiment, we find for the self-interstitial, in line with other calculations, an underestimation of the experimental values, despite using scissors and finite-size type total-energy corrections. Finally, we discuss the general ability of ab initio calculations to predict ionization levels for the example of boron in comparison to indium.