It was shown that recent experimental data and ab initio calculations agreed on the charge state as a function of the Fermi energy of the dominant species for the diffusion of self-interstitials (+, +, and 0) and B atoms (+) in Si. By mapping the experimental data onto the activation energy versus Fermi-level representation commonly used to display ab initio results, it was shown that the experimental results were consistent with each other. While theoretical values for the B activation energy as a function of the Fermi level agreed well with experiment, the values for self-interstitials were low, in spite of using total-energy corrections.

Concentration Dependence of Self-Interstitial and Boron Diffusion in Silicon. W.Windl: Applied Physics Letters, 2008, 92[20], 202104