A comprehensive theoretical picture of e centers in silicon: From optical properties to vacancy-mediated dopant diffusion

Among the common vacancy-related point defects in silicon, the E center is one of the most prominent due to its degrading effect in silicon-based technology. Even though it has been the subject of extensive experimental and theoretical studies, a comprehensive theoretical model capable of reproducing the experimental evidence for all three dopants (P, As, and Sb) is still missing. Guided by a Jahn-Teller model, we are able to reproduce the absorption bands and the transition probability between equivalent geometries of the defect at low temperatures by including many-body-perturbation corrections based on the GW approximation on top of the density functional theory. At higher temperatures, vacancies become mobile centers, enabling the reorientation of the whole defect and contributing to the dopant diffusion. The underlying mechanisms of the vacancy-mediated dopant diffusion are revisited, characterizing the activation energies of such technologically relevant processes and obtaining quantitative results in good agreement with experiment.