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

Navaratnarajah Kuganathan; Stavros Christopoulos; Konstantina A. Papadopoulou; Efstratia N. Sgourou; Alexander Chroneos; Charalampos A. Londos

doi:10.1142/S0217984923501543

A density functional theory study of the C_iN and the C_iNO_i complexes in silicon

Navaratnarajah Kuganathan, Stavros Christopoulos, Konstantina A. Papadopoulou, Efstratia N. Sgourou, Alexander Chroneos, Charalampos A. Londos

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3 Citations (Scopus)

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 C_iN and C_iNO_i 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, C_iN and C_iNO_i 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

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title = "A density functional theory study of the CiN and the CiNOi complexes in silicon",

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.",

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T1 - A density functional theory study of the CiN and the CiNOi complexes in silicon

AU - Kuganathan, Navaratnarajah

AU - Christopoulos, Stavros

AU - Papadopoulou, Konstantina A.

AU - Sgourou, Efstratia N.

AU - Chroneos, Alexander

AU - Londos, Charalampos A.

PY - 2023/11/20

Y1 - 2023/11/20

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.

KW - Silicon

KW - DFT

KW - Defects

KW - Impurity

UR - https://www.scopus.com/pages/publications/85165150863

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DO - 10.1142/S0217984923501543

M3 - Article

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VL - 37

JO - Modern Physics Letters B

JF - Modern Physics Letters B

IS - 32

M1 - 2350154

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A density functional theory study of the C_iN and the C_iNO_i complexes in silicon

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