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

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


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 languageEnglish
Article number414184
Number of pages5
JournalPhysica B: Condensed Matter
Early online date16 Jul 2022
Publication statusPublished - 15 Oct 2022
Externally publishedYes


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