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

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

doi:10.1142/S0217984923500355

Density functional theory study of the V_mN₂O_n (m,n = 1, 2) complexes in silicon

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

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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 V_mN₂O_n complexes. Here, we employ density functional theory (DFT) to predict the structure of V_mN₂O_n (m,n=1, 2). We report that the lowest energy V_mN₂O_n(m,n=1, 2) defects are very strongly bound. These results are consistent, and support the previously reported theoretical and experimental conclusions that V_mN₂O_n 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 - 20 May 2023

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manuscript_31_1_23Accepted author manuscript, 646 KBLicence: Unspecified

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

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.",

keywords = "Silicon, Nitrogen impurity, Defect clusters, DFT calculations",

author = "Stavros Christopoulos and Sgourou, \{Efstratia N.\} and Alexander Chroneos and Londos, \{Charalampos A.\}",

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doi = "10.1142/S0217984923500355",

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TY - JOUR

T1 - Density functional theory study of the VmN2On (m,n = 1, 2) complexes in silicon

AU - Christopoulos, Stavros

AU - Sgourou, Efstratia N.

AU - Chroneos, Alexander

AU - Londos, Charalampos A.

PY - 2023/5/20

Y1 - 2023/5/20

N2 - 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.

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.

KW - Silicon

KW - Nitrogen impurity

KW - Defect clusters

KW - DFT calculations

UR - https://www.scopus.com/pages/publications/85154574102

U2 - 10.1142/S0217984923500355

DO - 10.1142/S0217984923500355

M3 - Article

SN - 0217-9849

VL - 37

JO - Modern Physics Letters B

JF - Modern Physics Letters B

IS - 14

M1 - 2350035

ER -

Density functional theory study of the V_mN₂O_n (m,n = 1, 2) complexes in silicon

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