Concentration-Dependence of Self-Interstitial and Boron Diffusion in Silicon

Abstract

ABSTRACTIn this paper, we discuss the accuracy of ab-initio calculations for self-interstitial and boron dif-fusion in silicon in light of recent experimental data by de Salvador et al. and Bracht et al. Map-ping 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 total-energy corrections.