Semi-empirical modelling of the di-interstitial defect in silicon

C.A. Londos, T. Angeletos, Alexander Chroneos

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    Previous infrared spectroscopy studies of the defect spectrum of neutron irradiated Czochralski grown silicon (Cz-Si) revealed a band at 533 cm−1, which disappears from the spectra at ~170 °C and exhibits a similar thermal stability with the Si-P6 Electron paramagnetic resonance (EPR) spectrum correlated with the di-interstitial defect. The proposed structural model for this defect consists of two self-interstitial atoms located symmetrically around a lattice site Si atom. The calculations reveal that the previously suggested structure of the Si-P6 defect has a vibrational frequency at about 513 cm−1, which is close to the experimental value of 533 cm−1. The modeling results indicate that the 533 cm−1 infrared band originates from the same structure as that of the Si-P6 EPR spectrum.
    Original languageEnglish
    Pages (from-to)5441-5445
    JournalJournal of Materials Science: Materials in Electronics
    Issue number12
    Publication statusPublished - Dec 2014

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    • Interstitial defects
    • Semi-empirical


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