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Semi-empirical modelling of the di-interstitial defect in silicon |
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| Authors: | C. A. Londos T. Angeletos A. Chroneos |
| Affiliation: | 1. Solid State Section, Physics Department, University of Athens, Panepistimiopolis, Zografos, 157 84, Athens, Greece 2. Faculty of Engineering and Computing, Coventry University, 3 Gulson Street, Coventry, CV1 2JH, UK 3. Department of Materials, Imperial College London, London, SW7 2BP, UK |
| Abstract: | 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. |
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