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

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

doi:10.1007/s10854-014-2326-z

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

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

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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.

Original language	English
Pages (from-to)	5441-5445
Journal	Journal of Materials Science: Materials in Electronics
Volume	25
Issue number	12
DOIs	https://doi.org/10.1007/s10854-014-2326-z
Publication status	Published - Dec 2014

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Keywords

Interstitial defects
Semi-empirical

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title = "Semi-empirical modelling of the di-interstitial defect in silicon",

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.",

keywords = "Interstitial defects, Semi-empirical",

author = "C.A. Londos and T. Angeletos and Alexander Chroneos",

note = "This article is not yet available on the repository",

year = "2014",

month = dec,

doi = "10.1007/s10854-014-2326-z",

language = "English",

volume = "25",

pages = "5441--5445",

journal = "Journal of Materials Science: Materials in Electronics",

issn = "0957-4522",

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TY - JOUR

T1 - Semi-empirical modelling of the di-interstitial defect in silicon

AU - Londos, C.A.

AU - Angeletos, T.

AU - Chroneos, Alexander

N1 - This article is not yet available on the repository

PY - 2014/12

Y1 - 2014/12

N2 - 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.

AB - 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.

KW - Interstitial defects

KW - Semi-empirical

U2 - 10.1007/s10854-014-2326-z

DO - 10.1007/s10854-014-2326-z

M3 - Article

SN - 0957-4522

SN - 1573-482X

VL - 25

SP - 5441

EP - 5445

JO - Journal of Materials Science: Materials in Electronics

JF - Journal of Materials Science: Materials in Electronics

IS - 12

ER -

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

Abstract

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