VV and VO2 defects in silicon studied with hybrid density functional theory

S-R.G. Christopoulos; H. Wang; Alexander Chroneos; C.A. Londos; E.N. Sgourou; U. Schwingenschlögl

doi:10.1007/s10854-014-2576-9

VV and VO2 defects in silicon studied with hybrid density functional theory

S-R.G. Christopoulos, H. Wang, Alexander Chroneos, C.A. Londos, E.N. Sgourou, U. Schwingenschlögl

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Abstract

The formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively.

Original language	English
Journal	Journal of Materials Science: Materials in Electronics
Volume	(in press)
DOIs	https://doi.org/10.1007/s10854-014-2576-9
Publication status	Published - 2014

Bibliographical note

The full text of this item is not available from the repository. Article in press, full citation details will be updated once available.
The final publication is available at Springer via http://dx.doi.org/10.1007/s10854-014-2576-9.

Keywords

Defects
Silicon
A-center
Charge state
Formation energies
Hybrid density functional theory
Hybrid functionals
Negatively charged
Neutral state
Theoretical study
Density functional theory

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10.1007/s10854-014-2576-9

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title = "VV and VO2 defects in silicon studied with hybrid density functional theory",

abstract = "The formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively. ",

keywords = "Defects, Silicon, A-center, Charge state, Formation energies, Hybrid density functional theory, Hybrid functionals, Negatively charged, Neutral state, Theoretical study, Density functional theory",

author = "S-R.G. Christopoulos and H. Wang and Alexander Chroneos and C.A. Londos and E.N. Sgourou and U. Schwingenschl{\"o}gl",

note = "The full text of this item is not available from the repository. Article in press, full citation details will be updated once available. The final publication is available at Springer via http://dx.doi.org/10.1007/s10854-014-2576-9.",

year = "2014",

doi = "10.1007/s10854-014-2576-9",

language = "English",

volume = "(in press)",

journal = "Journal of Materials Science: Materials in Electronics",

issn = "1573-482X",

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TY - JOUR

T1 - VV and VO2 defects in silicon studied with hybrid density functional theory

AU - Christopoulos, S-R.G.

AU - Wang, H.

AU - Chroneos, Alexander

AU - Londos, C.A.

AU - Sgourou, E.N.

AU - Schwingenschlögl, U.

N1 - The full text of this item is not available from the repository. Article in press, full citation details will be updated once available. The final publication is available at Springer via http://dx.doi.org/10.1007/s10854-014-2576-9.

PY - 2014

Y1 - 2014

N2 - The formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively.

AB - The formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively.

KW - Defects

KW - Silicon

KW - A-center

KW - Charge state

KW - Formation energies

KW - Hybrid density functional theory

KW - Hybrid functionals

KW - Negatively charged

KW - Neutral state

KW - Theoretical study

KW - Density functional theory

U2 - 10.1007/s10854-014-2576-9

DO - 10.1007/s10854-014-2576-9

M3 - Article

VL - (in press)

JO - Journal of Materials Science: Materials in Electronics

JF - Journal of Materials Science: Materials in Electronics

SN - 1573-482X

ER -

VV and VO2 defects in silicon studied with hybrid density functional theory

Abstract

Bibliographical note

Keywords

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