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

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

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

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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
Pages (from-to)	1568-1571
Number of pages	4
Journal	Journal of Materials Science: Materials in Electronics
Volume	26
Issue number	3
Early online date	7 Dec 2014
DOIs	https://doi.org/10.1007/s10854-014-2576-9
Publication status	Published - 1 Mar 2015
Externally published	Yes

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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.",

keywords = "Defects, Silicon, Silicon compounds, Vanadium dioxide",

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

AU - Christopoulos, S. R.G.

AU - Wang, H.

AU - Chroneos, A.

AU - Londos, C. A.

AU - Sgourou, E. N.

AU - Schwingenschlögl, U.

N1 - Funding Information: Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). Publisher Copyright: © 2014, Springer Science+Business Media New York.

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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 - Silicon compounds

KW - Vanadium dioxide

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

Abstract

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