The potential configurations of Ge-vacancy pairs in a Ge-doped Czochralski Si (GCz-Si) crystal were identified through first-principles theory using a total-energy pseudopotential method. The Ge atoms in the GCz-Si lattice were suggested to aggregate with the vacancy/vacancies to generate the Ge-related complexes. The total energy of the GCz-Si lattice configuration containing multivacancies decreased with the reduction of bond lengths among the vacancies and decreased with the reduction of bond lengths between the Ge atom and the vacancies. It was suggested that the Ge atom introduced in the GCz-Si crystal tends to accumulate with the vacancy and then seeds for the Ge-vacancy pairs.

Ge-Vacancy Pair in Ge-Doped Czochralski Silicon. J.Chen, T.Wu, X.Ma, L.Wang, D.Yang: Journal of Applied Physics, 2008, 103[12], 123519