The CiCs(SiI)n defect in silicon from a density functional theory perspective

Stavros Richard G. Christopoulos; Efstratia N. Sgourou; Ruslan V. Vovk; Alexander Chroneos; Charalampos A. Londos

doi:10.3390/ma11040612

The C_iC_s(Si_I)_n defect in silicon from a density functional theory perspective

Stavros Richard G. Christopoulos, Efstratia N. Sgourou, Ruslan V. Vovk, Alexander Chroneos, Charalampos A. Londos

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8 Citations (Scopus)

Abstract

Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial-carbon substitutional (C_iC_s) defect can associate with self-interstitials (Si_I's) to form, in the course of irradiation, the C_iC_s(Si_I) defect and further form larger complexes namely, C_iC_s(Si_I)_n defects, by the sequential trapping of self-interstitials defects. In the present study, we use density functional theory to clarify the structure and energetics of the C_iC_s(Si_I)_n defects. We report that the lowest energy C_iC_s(Si_I) and C_iC_s(Si_I)₂ defects are strongly bound with -2.77 and -5.30 eV, respectively.

Original language	English
Article number	612
Number of pages	6
Journal	Materials
Volume	11
Issue number	4
DOIs	https://doi.org/10.3390/ma11040612
Publication status	Published - 16 Apr 2018
Externally published	Yes

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abstract = "Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial-carbon substitutional (CiCs) defect can associate with self-interstitials (SiI's) to form, in the course of irradiation, the CiCs(SiI) defect and further form larger complexes namely, CiCs(SiI)n defects, by the sequential trapping of self-interstitials defects. In the present study, we use density functional theory to clarify the structure and energetics of the CiCs(SiI)n defects. We report that the lowest energy CiCs(SiI) and CiCs(SiI)2 defects are strongly bound with -2.77 and -5.30 eV, respectively.",

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AU - Christopoulos, Stavros Richard G.

AU - Sgourou, Efstratia N.

AU - Vovk, Ruslan V.

AU - Chroneos, Alexander

AU - Londos, Charalampos A.

PY - 2018/4/16

Y1 - 2018/4/16

N2 - Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial-carbon substitutional (CiCs) defect can associate with self-interstitials (SiI's) to form, in the course of irradiation, the CiCs(SiI) defect and further form larger complexes namely, CiCs(SiI)n defects, by the sequential trapping of self-interstitials defects. In the present study, we use density functional theory to clarify the structure and energetics of the CiCs(SiI)n defects. We report that the lowest energy CiCs(SiI) and CiCs(SiI)2 defects are strongly bound with -2.77 and -5.30 eV, respectively.

AB - Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial-carbon substitutional (CiCs) defect can associate with self-interstitials (SiI's) to form, in the course of irradiation, the CiCs(SiI) defect and further form larger complexes namely, CiCs(SiI)n defects, by the sequential trapping of self-interstitials defects. In the present study, we use density functional theory to clarify the structure and energetics of the CiCs(SiI)n defects. We report that the lowest energy CiCs(SiI) and CiCs(SiI)2 defects are strongly bound with -2.77 and -5.30 eV, respectively.

KW - Carbon

KW - Defects

KW - Density functional theory

KW - Silicon

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The C_iC_s(Si_I)_n defect in silicon from a density functional theory perspective

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