Ab initio study of the diffusion barriers for iron and chromium impurities in silicon

S. Zh Karazhanov; M. V. Syre; B. R. Olaisen; A. O. Holt

doi:10.1016/j.egypro.2011.06.096

Ab initio study of the diffusion barriers for iron and chromium impurities in silicon

S. Zh Karazhanov^*
, M. V. Syre
, B. R. Olaisen
, A. O. Holt

^*Corresponding author for this work

Institute for Energy Technology

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

4 Citations (Scopus)

Abstract

This work presents a theoretical study of iron and chromium impurities located at substitutional site and their complex with a vacancy by the density functional theory. Diffusion barriers separating the recombination centers such as the Fe_i-V(C_ri-V) and Fe_Si(Cr_Si) has been studied by the nudged elastic band method for positively charged and neutral states of these defects. We found that the barrier heights separating Fe_Si(Cr_Si) from interstitials are ≥1.0 eV, which complicates transition of the substitutional impurities to interstitial sites.

Original language	English
Pages (from-to)	23-27
Number of pages	5
Journal	Energy Procedia
Volume	8
DOIs	https://doi.org/10.1016/j.egypro.2011.06.096
Publication status	Published - 2011
Externally published	Yes

Keywords

Chromium
Diffusion barrier
Iron
Silicon

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10.1016/j.egypro.2011.06.096

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title = "Ab initio study of the diffusion barriers for iron and chromium impurities in silicon",

abstract = "This work presents a theoretical study of iron and chromium impurities located at substitutional site and their complex with a vacancy by the density functional theory. Diffusion barriers separating the recombination centers such as the Fei-V(Cri-V) and FeSi(CrSi) has been studied by the nudged elastic band method for positively charged and neutral states of these defects. We found that the barrier heights separating FeSi(CrSi) from interstitials are ≥1.0 eV, which complicates transition of the substitutional impurities to interstitial sites.",

keywords = "Chromium, Diffusion barrier, Iron, Silicon",

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T1 - Ab initio study of the diffusion barriers for iron and chromium impurities in silicon

AU - Karazhanov, S. Zh

AU - Syre, M. V.

AU - Olaisen, B. R.

AU - Holt, A. O.

PY - 2011

Y1 - 2011

N2 - This work presents a theoretical study of iron and chromium impurities located at substitutional site and their complex with a vacancy by the density functional theory. Diffusion barriers separating the recombination centers such as the Fei-V(Cri-V) and FeSi(CrSi) has been studied by the nudged elastic band method for positively charged and neutral states of these defects. We found that the barrier heights separating FeSi(CrSi) from interstitials are ≥1.0 eV, which complicates transition of the substitutional impurities to interstitial sites.

AB - This work presents a theoretical study of iron and chromium impurities located at substitutional site and their complex with a vacancy by the density functional theory. Diffusion barriers separating the recombination centers such as the Fei-V(Cri-V) and FeSi(CrSi) has been studied by the nudged elastic band method for positively charged and neutral states of these defects. We found that the barrier heights separating FeSi(CrSi) from interstitials are ≥1.0 eV, which complicates transition of the substitutional impurities to interstitial sites.

KW - Chromium

KW - Diffusion barrier

KW - Iron

KW - Silicon

UR - https://www.scopus.com/pages/publications/80052084306

U2 - 10.1016/j.egypro.2011.06.096

DO - 10.1016/j.egypro.2011.06.096

M3 - Article

AN - SCOPUS:80052084306

SN - 1876-6102

VL - 8

SP - 23

EP - 27

JO - Energy Procedia

JF - Energy Procedia

ER -

Ab initio study of the diffusion barriers for iron and chromium impurities in silicon

Abstract

Keywords

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