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

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

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

2 Citations (Scopus)

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
Externally published	Yes

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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.",

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AU - Chroneos, Alexander

AU - Christopoulos, Stavros Richard G.

N1 - Funding Information: K. A. Papadopoulou acknowledges support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd’s Register Foundation, United Kingdom , a charitable foundation which helps to protect life and property by supporting engineering-related education, public engagement and the application of research. Publisher Copyright: © 2022 The Author(s)

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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.

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

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