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In this work, we develop models for the gettering of metals in silicon by high phosphorus concentration. We first performed ab initio calculations to determine favorable configurations of complexes involving phosphorus and transition metals (Fe, Cu, Cr, Ni, Ti, Mo, and W). Our ab initio calculations found that the P4V cluster, a vacancy surrounded by 4 nearest-neighbor phosphorus atoms, which is the most favorable inactive P species in heavily doped Si, strongly binds metals such as Cu, Cr, Ni, and Fe. Based on the calculated binding energies, we build continuum models to describe the P deactivation and Fe gettering processes with model parameters calibrated against experimental data. In contrast to previous models assuming metal-P1V or metal - P2V as the gettered species, the binding of metals to P4V satisfactorily explains the experimentally observed strong gettering behavior at high phosphorus concentrations. [ABSTRACT FROM AUTHOR]

A model for the precipitation of oxygen and associated dislocation loops in Czochralski-grown silicon is presented. Beginning with kinetic rate equations describing the growth and dissolution of oxide precipitates, a reduced model based on the moments of the precipitate size distribution is developed and validated against experimental data. The complete model source code is provided. Comparisons with the full, rate equation-based model show that the reduced version is comparably accurate, while requiring significantly less computational power. The formation of dislocation loops due to silicon interstitial ejection during precipitate growth is modeled using a simple, moment-based approach. An analysis of the sensitivity of the oxygen model to parameters is included. [ABSTRACT FROM AUTHOR]