A density functional theory study of the CiN and the CiNOi complexes in silicon

Kugan Kuganathan; Stavros Christopoulos; Konstantina Papadopoulou; E.N. Sgourou; Alexander Chroneos; Charalampos A. Londos

doi:10.1142/S0217984923501543

A density functional theory study of the CiN and the CiNOi complexes in silicon

Kugan Kuganathan, Stavros Christopoulos, Konstantina Papadopoulou, E.N. Sgourou, Alexander Chroneos, Charalampos A. Londos

Complex Systems

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

2 Citations (Scopus)

72 Downloads (Pure)

Abstract

Nitrogen (N) is an important impurity in silicon (Si), which associates with impurities as well as with other defects to form defect complexes. The knowledge of the properties and behavior of defect structures containing carbon (C), N and oxygen (O) is important for the Si–based electronic technology. Here, we employ density functional theory (DFT) calculations to investigate the association of nitrogen with carbon and oxygen defects to form the CiN and CiNOi defects. We provide evidence of the formation of these defects and additional details of their structure, their density of states (DOS) and Bader charges. Therefore, CiN and CiNOi defects are now well characterized.

Original language	English
Article number	2350154
Journal	Modern Physics Letters B
Volume	37
Issue number	32
Early online date	10 Jul 2023
DOIs	https://doi.org/10.1142/S0217984923501543
Publication status	Published - 20 Nov 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
DFT
defects
impurity

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10.1142/S0217984923501543

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AU - Papadopoulou, Konstantina

AU - Sgourou, E.N.

AU - Chroneos, Alexander

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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N2 - Nitrogen (N) is an important impurity in silicon (Si), which associates with impurities as well as with other defects to form defect complexes. The knowledge of the properties and behavior of defect structures containing carbon (C), N and oxygen (O) is important for the Si–based electronic technology. Here, we employ density functional theory (DFT) calculations to investigate the association of nitrogen with carbon and oxygen defects to form the CiN and CiNOi defects. We provide evidence of the formation of these defects and additional details of their structure, their density of states (DOS) and Bader charges. Therefore, CiN and CiNOi defects are now well characterized.

AB - Nitrogen (N) is an important impurity in silicon (Si), which associates with impurities as well as with other defects to form defect complexes. The knowledge of the properties and behavior of defect structures containing carbon (C), N and oxygen (O) is important for the Si–based electronic technology. Here, we employ density functional theory (DFT) calculations to investigate the association of nitrogen with carbon and oxygen defects to form the CiN and CiNOi defects. We provide evidence of the formation of these defects and additional details of their structure, their density of states (DOS) and Bader charges. Therefore, CiN and CiNOi defects are now well characterized.

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A density functional theory study of the CiN and the CiNOi complexes in silicon

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