Impact of germanium on vacancy clustering in germanium-doped silicon

Chroneos, A.; Grimes, R. W. and Bracht, H. (2009). Impact of germanium on vacancy clustering in germanium-doped silicon. Journal of Applied Physics, 105(1), article no. 016102.

DOI: https://doi.org/10.1063/1.3056387

Abstract

Recent density functional theory calculations by Chen et al. [J. Appl. Phys. 103, 123519 (2008)] revealed that vacancies (V) tend to accumulate around germanium (Ge) atoms in Ge-doped silicon (Si) to form GeV_n clusters. In the present study, we employ similar electronic structure calculations to predict the binding energies of GeV_n and V_n clusters containing up to four V. It is verified that V are strongly attracted to pre-existing GeV_n clusters. Nevertheless, by comparing with the stability of V_n clusters, we predict that the Ge contribution to the binding energy of the GeV_n clusters is limited. We use mass action analysis to quantify the relative concentrations of GeV_n and V_n clusters over a wide temperature range: V_n clusters dominate in Ge-doped Si under realistic conditions.

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