Ge-vacancy pair in Ge-doped Czochralski silicon

The potential configurations of Ge-vacancy pairs in a Ge-doped Czochralski Si (GCz-Si) crystal have been identified through first-principles theory using a total-energy pseudopotential method. The Ge atoms in the GCz-Si lattice are suggested to aggregate with the vacancy/vacancies to generate the Ge-related complexes. The total energy of the GCz-Si lattice configuration containing multivacancies decreases with the reduction of bond lengths among the vacancies and decreases with the reduction of bond lengths between the Ge atom and the vacancies. It is 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.