Density functional theory study of the V𝑚N2O𝑛 (𝑚,𝑛=1, 2) complexes in silicon

Stavros Christopoulos; E.N. Sgourou; Alexander Chroneos; Charalampos A. Londos

doi:10.1142/S0217984923500355

Density functional theory study of the V𝑚N2O𝑛 (𝑚,𝑛=1, 2) complexes in silicon

Stavros Christopoulos, E.N. Sgourou, Alexander Chroneos, Charalampos A. Londos

Complex Systems

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Abstract

Nitrogen is an important impurity in Czochralski grown silicon (Cz-Si) as it enhances oxygen precipitation through the formation of vacancy-nitrogen-oxygen clusters and in particular the VmN2On complexes. Here, we employ density functional theory (DFT) to predict the structure of VmN2On (m,n = 1, 2). We report that the lowest energy VmN2On (m,n = 1, 2) defects are very strongly bound. These results are consistent, and support the previously reported theoretical and experimental conclusions that VmN2On structures could form.

Original language	English
Article number	2350035
Journal	Modern Physics Letters B
Volume	37
Issue number	14
Early online date	11 Apr 2023
DOIs	https://doi.org/10.1142/S0217984923500355
Publication status	Published - 11 Apr 2023

Bibliographical note

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.

This document is the author’s post-print version, incorporating any revisions agreed during the peer-review process. Some differences between the published version and this version may remain and you are advised to consult the published version if you wish to cite from it.

Keywords

Silicon
Nitrogen impurity
defect clusters
clustersDFT calculations
Condensed Matter Physics
Statistical and Nonlinear Physics

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10.1142/S0217984923500355

Post-PrintAccepted author manuscript, 1.19 MBLicence: CC BY

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AU - Londos, Charalampos A.

N1 - 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. This document is the author’s post-print version, incorporating any revisions agreed during the peer-review process. Some differences between the published version and this version may remain and you are advised to consult the published version if you wish to cite from it.

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AB - Nitrogen is an important impurity in Czochralski grown silicon (Cz-Si) as it enhances oxygen precipitation through the formation of vacancy-nitrogen-oxygen clusters and in particular the VmN2On complexes. Here, we employ density functional theory (DFT) to predict the structure of VmN2On (m,n = 1, 2). We report that the lowest energy VmN2On (m,n = 1, 2) defects are very strongly bound. These results are consistent, and support the previously reported theoretical and experimental conclusions that VmN2On structures could form.

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Density functional theory study of the V𝑚N2O𝑛 (𝑚,𝑛=1, 2) complexes in silicon

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