Equilibrium geometries and formation energies of neutral and charged In complexes with silicon native defects (vacancy (V) and self-interstitials (I)) and with C impurities are investigated within density functional theory, using the Vienna Ab-initio Simulation Package. We determine formation energies and ionization levels of different complexes and discuss the contribution of I and V to indium diffusion. We also identify the In-C defect responsible for the increased electrical activation in In+C-doped silicon samples. The ab initio energetics is then implemented in a continuum diffusion code in order to simulate the diffusion of as-implanted In profiles under different thermal treatments.
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This work has been supported by the E.U. Project “Front-end Models for Silicon Future Technology” (FRENDTECH), No.IST-2000-30129. The use of computational resources at CINECA supercomputing centre, under the CNR-CINECA agreement, is also acknowledged.
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Alippi, P., La Magna, A., Scalese, S. et al. Indium in silicon: interactions with native defects and with C impurities. MRS Online Proceedings Library 810, 311–315 (2003). https://doi.org/10.1557/PROC-810-C6.3