The generation of Frenkel defects in heavily As-doped material was investigated theoretically on the basis of first-principles total energy calculations. It was found that it was much easier to generate a self-interstitial and a vacancy, close to substitutional As atoms, than it was in pure Si; due to the lower energy cost. The As atoms bonded strongly to vacancies, but did not bond with Si self-interstitials or other As atoms. Reactions such as Si5 → Si4V + I, AsSi4 → AsSi3V + I, As2Si3 → As2Si2V + I, As3Si2 → As3SiV+ I and As4Si → As4V + I were considered. The theoretical results were in good agreement with experimental observations.

Generation of Frenkel Defects in Heavily Arsenic Doped Silicon - a First-Principles Study J.Xie, S.P.Chen: Journal of Applied Physics, 2000, 87[9], 4160-3