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

Stavros Christopoulos; E. N. Sgourou; R. V. Vovk; Alexander Chroneos; C. A. Londos

doi:10.3390/ma11040612

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

Stavros Christopoulos, E. N. Sgourou, R. V. Vovk, Alexander Chroneos, C. A. Londos

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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.

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

Bibliographical note

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Keywords

silicon
density functional theory
defects
carbon

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title = "The CiCs(SiI)n defect in silicon from a density functional theory perspective",

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{\textquoteright}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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T1 - The CiCs(SiI)n defect in silicon from a density functional theory perspective

AU - Christopoulos, Stavros

AU - Sgourou, E. N.

AU - Vovk, R. V.

AU - Chroneos, Alexander

AU - Londos, C. A.

N1 - This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

PY - 2018/4

Y1 - 2018/4

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 - silicon

KW - density functional theory

KW - defects

KW - carbon

U2 - 10.3390/ma11040612

DO - 10.3390/ma11040612

M3 - Article

VL - 11

JO - Materials

JF - Materials

IS - 4

M1 - 612

ER -

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

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