The CiOi(SiI)2 defect in silicon: density functional theory calculations

S. R.G. Christopoulos; E. N. Sgourou; T. Angeletos; R. V. Vovk; A. Chroneos; C. A. Londos

doi:10.1007/s10854-017-6797-6

The C_iO_i(Si_I)₂ defect in silicon: density functional theory calculations

S. R.G. Christopoulos, E. N. Sgourou, T. Angeletos, R. V. Vovk, A. Chroneos, C. A. Londos

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

8 Citations (Scopus)

Abstract

Carbon–oxygen-self-interstitial defects in silicon (Si) are technologically important as they can impact the operation of devices through the concentration of intrinsic point defects. In irradiated Si the C_iO_i defect attracts self-interstitials (Si_I’s) and leads to the formation of the C_iO_i(Si_I). Experimental studies have determined that annealing at 150 °C results in the capturing of more Si_I’s leading to the formation of the C_iO_i(Si_I)₂ defect. Recent experimental studies proposed that the C_iO_i(Si_I)₂ defect is bistable and considered possible configurations. In the present study we aim to clarify the structure of the C_iO_i(Si_I)₂ defect and use density functional theory calculations to gain insights on the formation and stability of the C_iO_i(Si_I)₂ defect in Si. It is calculated that two configurations are energetically favourable differing in energy by only 0.19 eV.

Original language	English
Pages (from-to)	10295-10297
Number of pages	3
Journal	Journal of Materials Science: Materials in Electronics
Volume	28
Issue number	14
Early online date	5 Apr 2017
DOIs	https://doi.org/10.1007/s10854-017-6797-6
Publication status	Published - 1 Jul 2017
Externally published	Yes

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title = "The CiOi(SiI)2 defect in silicon: density functional theory calculations",

abstract = "Carbon–oxygen-self-interstitial defects in silicon (Si) are technologically important as they can impact the operation of devices through the concentration of intrinsic point defects. In irradiated Si the CiOi defect attracts self-interstitials (SiI{\textquoteright}s) and leads to the formation of the CiOi(SiI). Experimental studies have determined that annealing at 150 °C results in the capturing of more SiI{\textquoteright}s leading to the formation of the CiOi(SiI)2 defect. Recent experimental studies proposed that the CiOi(SiI)2 defect is bistable and considered possible configurations. In the present study we aim to clarify the structure of the CiOi(SiI)2 defect and use density functional theory calculations to gain insights on the formation and stability of the CiOi(SiI)2 defect in Si. It is calculated that two configurations are energetically favourable differing in energy by only 0.19 eV.",

keywords = "Carbon–oxygen-self-interstitial defects, Silicon (Si), Density functional theory",

author = "Christopoulos, {S. R.G.} and Sgourou, {E. N.} and T. Angeletos and Vovk, {R. V.} and A. Chroneos and Londos, {C. A.}",

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doi = "10.1007/s10854-017-6797-6",

language = "English",

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T1 - The CiOi(SiI)2 defect in silicon

T2 - density functional theory calculations

AU - Christopoulos, S. R.G.

AU - Sgourou, E. N.

AU - Angeletos, T.

AU - Vovk, R. V.

AU - Chroneos, A.

AU - Londos, C. A.

PY - 2017/7/1

Y1 - 2017/7/1

N2 - Carbon–oxygen-self-interstitial defects in silicon (Si) are technologically important as they can impact the operation of devices through the concentration of intrinsic point defects. In irradiated Si the CiOi defect attracts self-interstitials (SiI’s) and leads to the formation of the CiOi(SiI). Experimental studies have determined that annealing at 150 °C results in the capturing of more SiI’s leading to the formation of the CiOi(SiI)2 defect. Recent experimental studies proposed that the CiOi(SiI)2 defect is bistable and considered possible configurations. In the present study we aim to clarify the structure of the CiOi(SiI)2 defect and use density functional theory calculations to gain insights on the formation and stability of the CiOi(SiI)2 defect in Si. It is calculated that two configurations are energetically favourable differing in energy by only 0.19 eV.

AB - Carbon–oxygen-self-interstitial defects in silicon (Si) are technologically important as they can impact the operation of devices through the concentration of intrinsic point defects. In irradiated Si the CiOi defect attracts self-interstitials (SiI’s) and leads to the formation of the CiOi(SiI). Experimental studies have determined that annealing at 150 °C results in the capturing of more SiI’s leading to the formation of the CiOi(SiI)2 defect. Recent experimental studies proposed that the CiOi(SiI)2 defect is bistable and considered possible configurations. In the present study we aim to clarify the structure of the CiOi(SiI)2 defect and use density functional theory calculations to gain insights on the formation and stability of the CiOi(SiI)2 defect in Si. It is calculated that two configurations are energetically favourable differing in energy by only 0.19 eV.

KW - Carbon–oxygen-self-interstitial defects

KW - Silicon (Si)

KW - Density functional theory

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DO - 10.1007/s10854-017-6797-6

M3 - Article

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VL - 28

SP - 10295

EP - 10297

JO - Journal of Materials Science: Materials in Electronics

JF - Journal of Materials Science: Materials in Electronics

SN - 0957-4522

IS - 14

ER -

The C_iO_i(Si_I)₂ defect in silicon: density functional theory calculations

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