Abstract

We have studied intrinsic point defects in crystalline silicon via a tight-binding molecular-dynamics scheme. The intrinsic defects studied in this work are the vacancy, the interstitial, the divacancy, the split divacancy, and the vacancy-interstitial complex. Fully relaxed geometries, gap states, and formation energies are investigated. It is shown that the relaxation effects cannot be neglected, in particular, in the peak position of band-gap states

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