Substitutional carbon-dioxygen center in irradiated silicon

M. S. Postidi; N. Kuganathan; A. Chroneos; S.-R.G. Christopoulos; T. Angeletos; N. V. Sarlis; C. A. Londos

doi:10.1016/j.mssp.2021.105661

Substitutional carbon-dioxygen center in irradiated silicon

M. S. Postidi, N. Kuganathan, A. Chroneos, S.-R.G. Christopoulos, T. Angeletos, N. V. Sarlis, C. A. Londos

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Abstract

This work reports theoretical and experimental studies of the substitutional carbon-dioxygen (CsO2i) defect in silicon (Si). To this end, density functional theory (DFT) calculations were used to predict the lowest energy structure of the defect. Thereafter, the dipole-dipole interaction method was employed to calculate the local vibration modes (LVM) of this lowest energy structure. We found that the CsO2i defect is characterized by two LVM frequencies at 1064.7 and 1140.1 cm−1. These values are quite close to experimental bands of earlier studies at 1048 and 1094 cm−1 (deviation ~1.6 and 4.2%) reported in the literature, both attributed to the CsO2i defect. Next, infrared Spectroscopy (IR) measurements were carried, out at room temperature (RT), on electron irradiated Si samples. A band at 1048 cm−1 was observed. It is grown in the spectra upon annealing out of the 830 cm−1 band of the vacancy-oxygen center (VO) and the 861 cm−1 band of the carbon interstitial-oxygen interstitial center (CiOi). Furthermore, isochronal anneals were carried out to monitor the evolution of the band. The analysis and examination of the results lead us to suggest that the 1048 cm−1 band originates from the CsO2i complex, formed according to the reaction: VO + CiOi → CsO2i. The other band at 1094 cm−1 is most probably masked by the very strong band of Oi (1107 cm−1, at RT) in Si.

Original language	English
Article number	105661
Number of pages	7
Journal	Materials Science in Semiconductor Processing
Volume	127
Early online date	19 Jan 2021
DOIs	https://doi.org/10.1016/j.mssp.2021.105661
Publication status	Published - 1 Jun 2021

Bibliographical note

© 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

Funder

Funding Information:
T. Angeletos would like to thank A. S. Onassis Foundation for financial support for his Ph. D. thesis through scholarship (Grant No. G ZL 001-1/2015-2016 ).

Keywords

DFT calculations
IR spectroscopy
Irradiation
Silicon

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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10.1016/j.mssp.2021.105661

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title = "Substitutional carbon-dioxygen center in irradiated silicon",

abstract = "This work reports theoretical and experimental studies of the substitutional carbon-dioxygen (CsO2i) defect in silicon (Si). To this end, density functional theory (DFT) calculations were used to predict the lowest energy structure of the defect. Thereafter, the dipole-dipole interaction method was employed to calculate the local vibration modes (LVM) of this lowest energy structure. We found that the CsO2i defect is characterized by two LVM frequencies at 1064.7 and 1140.1 cm−1. These values are quite close to experimental bands of earlier studies at 1048 and 1094 cm−1 (deviation ~1.6 and 4.2%) reported in the literature, both attributed to the CsO2i defect. Next, infrared Spectroscopy (IR) measurements were carried, out at room temperature (RT), on electron irradiated Si samples. A band at 1048 cm−1 was observed. It is grown in the spectra upon annealing out of the 830 cm−1 band of the vacancy-oxygen center (VO) and the 861 cm−1 band of the carbon interstitial-oxygen interstitial center (CiOi). Furthermore, isochronal anneals were carried out to monitor the evolution of the band. The analysis and examination of the results lead us to suggest that the 1048 cm−1 band originates from the CsO2i complex, formed according to the reaction: VO + CiOi → CsO2i. The other band at 1094 cm−1 is most probably masked by the very strong band of Oi (1107 cm−1, at RT) in Si.",

keywords = "DFT calculations, IR spectroscopy, Irradiation, Silicon",

author = "Postidi, {M. S.} and N. Kuganathan and A. Chroneos and S.-R.G. Christopoulos and T. Angeletos and Sarlis, {N. V.} and Londos, {C. A.}",

note = "{\textcopyright} 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ Copyright {\textcopyright} and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders. ",

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doi = "10.1016/j.mssp.2021.105661",

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T1 - Substitutional carbon-dioxygen center in irradiated silicon

AU - Postidi, M. S.

AU - Kuganathan, N.

AU - Chroneos, A.

AU - Christopoulos, S.-R.G.

AU - Angeletos, T.

AU - Sarlis, N. V.

AU - Londos, C. A.

N1 - © 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

PY - 2021/6/1

Y1 - 2021/6/1

N2 - This work reports theoretical and experimental studies of the substitutional carbon-dioxygen (CsO2i) defect in silicon (Si). To this end, density functional theory (DFT) calculations were used to predict the lowest energy structure of the defect. Thereafter, the dipole-dipole interaction method was employed to calculate the local vibration modes (LVM) of this lowest energy structure. We found that the CsO2i defect is characterized by two LVM frequencies at 1064.7 and 1140.1 cm−1. These values are quite close to experimental bands of earlier studies at 1048 and 1094 cm−1 (deviation ~1.6 and 4.2%) reported in the literature, both attributed to the CsO2i defect. Next, infrared Spectroscopy (IR) measurements were carried, out at room temperature (RT), on electron irradiated Si samples. A band at 1048 cm−1 was observed. It is grown in the spectra upon annealing out of the 830 cm−1 band of the vacancy-oxygen center (VO) and the 861 cm−1 band of the carbon interstitial-oxygen interstitial center (CiOi). Furthermore, isochronal anneals were carried out to monitor the evolution of the band. The analysis and examination of the results lead us to suggest that the 1048 cm−1 band originates from the CsO2i complex, formed according to the reaction: VO + CiOi → CsO2i. The other band at 1094 cm−1 is most probably masked by the very strong band of Oi (1107 cm−1, at RT) in Si.

AB - This work reports theoretical and experimental studies of the substitutional carbon-dioxygen (CsO2i) defect in silicon (Si). To this end, density functional theory (DFT) calculations were used to predict the lowest energy structure of the defect. Thereafter, the dipole-dipole interaction method was employed to calculate the local vibration modes (LVM) of this lowest energy structure. We found that the CsO2i defect is characterized by two LVM frequencies at 1064.7 and 1140.1 cm−1. These values are quite close to experimental bands of earlier studies at 1048 and 1094 cm−1 (deviation ~1.6 and 4.2%) reported in the literature, both attributed to the CsO2i defect. Next, infrared Spectroscopy (IR) measurements were carried, out at room temperature (RT), on electron irradiated Si samples. A band at 1048 cm−1 was observed. It is grown in the spectra upon annealing out of the 830 cm−1 band of the vacancy-oxygen center (VO) and the 861 cm−1 band of the carbon interstitial-oxygen interstitial center (CiOi). Furthermore, isochronal anneals were carried out to monitor the evolution of the band. The analysis and examination of the results lead us to suggest that the 1048 cm−1 band originates from the CsO2i complex, formed according to the reaction: VO + CiOi → CsO2i. The other band at 1094 cm−1 is most probably masked by the very strong band of Oi (1107 cm−1, at RT) in Si.

KW - DFT calculations

KW - IR spectroscopy

KW - Irradiation

KW - Silicon

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DO - 10.1016/j.mssp.2021.105661

M3 - Article

SN - 1369-8001

VL - 127

JO - Materials Science in Semiconductor Processing

JF - Materials Science in Semiconductor Processing

M1 - 105661

ER -

Substitutional carbon-dioxygen center in irradiated silicon

Abstract

Bibliographical note

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Keywords

ASJC Scopus subject areas

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