The (Ns )2 (Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective

Konstantina A. Papadopoulou; Alexander Chroneos; Stavros-Richard G. Christopoulos

doi:10.1016/j.physb.2022.414184

The (N_s)₂ (Oi)_n (n=1,2) defect in Si from a Density Functional Theory perspective

Konstantina A. Papadopoulou, Alexander Chroneos, Stavros-Richard G. Christopoulos

Centre for Manufacturing and Materials

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

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Abstract

Nitrogen constitutes a significant defect in silicon (Si) as it can affect its mechanical properties. Substitutional nitrogen defects can be created from interstitial nitrogen defects during cooling of the crystal. In turn, the substitutional nitrogen atoms can form micro-defects in Si, most important of which are the interstitial oxygen atoms since they have an impact on a device’s characteristics. In the present paper, we study the structure of the defect clusters in Si consisting of substitutional nitrogen and interstitial oxygen atoms. We find that the most stable structure is the one containing two interstitial oxygen atoms, while the presence of these interstitials results to narrow-gap semiconductors.

Original language	English
Article number	414184
Number of pages	5
Journal	Physica B: Condensed Matter
Volume	643
Early online date	16 Jul 2022
DOIs	https://doi.org/10.1016/j.physb.2022.414184
Publication status	Published - 15 Oct 2022

Bibliographical note

This is an open access article under the CC BY
license (http://creativecommons.org/licenses/by/4.0/).

Keywords

Silicon
Nitrogen
Oxygen
DFT

Access to Document

10.1016/j.physb.2022.414184Licence: CC BY

PublishedFinal published version, 1.7 MBLicence: CC BY

Cite this

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title = "The (Ns )2 (Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective",

abstract = "Nitrogen constitutes a significant defect in silicon (Si) as it can affect its mechanical properties. Substitutional nitrogen defects can be created from interstitial nitrogen defects during cooling of the crystal. In turn, the substitutional nitrogen atoms can form micro-defects in Si, most important of which are the interstitial oxygen atoms since they have an impact on a device{\textquoteright}s characteristics. In the present paper, we study the structure of the defect clusters in Si consisting of substitutional nitrogen and interstitial oxygen atoms. We find that the most stable structure is the one containing two interstitial oxygen atoms, while the presence of these interstitials results to narrow-gap semiconductors.",

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T1 - The (Ns )2 (Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective

AU - Papadopoulou, Konstantina A.

AU - Chroneos, Alexander

AU - Christopoulos, Stavros-Richard G.

N1 - This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

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N2 - Nitrogen constitutes a significant defect in silicon (Si) as it can affect its mechanical properties. Substitutional nitrogen defects can be created from interstitial nitrogen defects during cooling of the crystal. In turn, the substitutional nitrogen atoms can form micro-defects in Si, most important of which are the interstitial oxygen atoms since they have an impact on a device’s characteristics. In the present paper, we study the structure of the defect clusters in Si consisting of substitutional nitrogen and interstitial oxygen atoms. We find that the most stable structure is the one containing two interstitial oxygen atoms, while the presence of these interstitials results to narrow-gap semiconductors.

AB - Nitrogen constitutes a significant defect in silicon (Si) as it can affect its mechanical properties. Substitutional nitrogen defects can be created from interstitial nitrogen defects during cooling of the crystal. In turn, the substitutional nitrogen atoms can form micro-defects in Si, most important of which are the interstitial oxygen atoms since they have an impact on a device’s characteristics. In the present paper, we study the structure of the defect clusters in Si consisting of substitutional nitrogen and interstitial oxygen atoms. We find that the most stable structure is the one containing two interstitial oxygen atoms, while the presence of these interstitials results to narrow-gap semiconductors.

KW - Silicon

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