Electrically inactive poly-silicon grain boundaries (original) (raw)

1996

Abstract

Structures, energies, and electronic properties of symmetric [001] tilt grain boundaries in Si have been studied using Stillinger-Weber and Tersoff classical potentials, and semi-empirical (tight-binding) electronic structure methods. The calculated lowest energy (310) grain boundary structure and electronic properties are consistent with previous TEM measurement and calculations. For the controversial (710) grain boundaries, the tight-binding calculations do not show any electronic energy levels in the band gap. This indicates that with every atom fully fourfold coordinated, the (710) grain boundary should be electrically inactive. Some high-energy metastable grain boundaries were found to be electrically active by the presence of the levels introduced in the band gap. Also, the vacancy concentration at the (310) GB was found to be enhanced by many orders of magnitude relative to bulk. The dangling bond states of the vacancies should be electrically active.

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