It was noted that recent experimental studies had indicated an activation enthalpy of 3.6eV for the vacancy contribution to Si self-diffusion. Although this value seemed to be in accurate agreement with recent theoretical results, it was at odds with experiments on vacancy-mediated dopant diffusion in Si. In the present study, the results of electronic structure calculations were reviewed and it was concluded that the calculations were consistent with an activation enthalpy of 4.5 to 4.6eV; rather than the 3.6eV for the vacancy contribution to self-diffusion. Moreover, the calculations predicted activation enthalpies of 4.45 and 3.81eV for the vacancy-mediated diffusion of P and Sb, respectively, in good agreement with the most recent experimental results.

The Vacancy in Silicon - a Critical Evaluation of Experimental and Theoretical Results. H.Bracht, A.Chroneos: Journal of Applied Physics, 2008, 104[7], 076108