Theoretical investigation of nitrogen-vacancy defects in silicon

M. Potsidi; Kugan Kuganathan; Stavros Christopoulos; Nicholas V. Sarlis; Alexander Chroneos; C. A. Londos

doi:10.1063/5.0075799

Theoretical investigation of nitrogen-vacancy defects in silicon

M. Potsidi, Kugan Kuganathan, Stavros Christopoulos, Nicholas V. Sarlis, Alexander Chroneos, C. A. Londos

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Abstract

Nitrogen-vacancy defects are important for the material properties of silicon and for the performance of silicon-based devices. Here, we
employ spin polarized density functional theory to calculate the minimum energy structures of the vacancy-nitrogen substitutional, vacancydinitrogen substitutionals, and divacancy-dinitrogen substitutionals. The present simulation technique enabled us to gain insight into the
defect structures and charge distribution around the doped N atom and the nearest neighboring Si atoms. Using the dipole–dipole interaction
method, we predict the local vibration mode frequencies of the defects and discuss the results with the available experimental data

Original language	English
Article number	025112
Number of pages	10
Journal	AIP Advances
Volume	12
Issue number	2
DOIs	https://doi.org/10.1063/5.0075799 https://doi.org/10.1063/5.0075799
Publication status	Published - 7 Feb 2022

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10.1063/5.0075799Licence: CC BY
10.1063/5.0075799Licence: CC BY

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title = "Theoretical investigation of nitrogen-vacancy defects in silicon",

abstract = "Nitrogen-vacancy defects are important for the material properties of silicon and for the performance of silicon-based devices. Here, weemploy spin polarized density functional theory to calculate the minimum energy structures of the vacancy-nitrogen substitutional, vacancydinitrogen substitutionals, and divacancy-dinitrogen substitutionals. The present simulation technique enabled us to gain insight into thedefect structures and charge distribution around the doped N atom and the nearest neighboring Si atoms. Using the dipole–dipole interactionmethod, we predict the local vibration mode frequencies of the defects and discuss the results with the available experimental data",

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AU - Potsidi, M.

AU - Kuganathan, Kugan

AU - Christopoulos, Stavros

AU - Sarlis, Nicholas V.

AU - Chroneos, Alexander

AU - Londos, C. A.

PY - 2022/2/7

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N2 - Nitrogen-vacancy defects are important for the material properties of silicon and for the performance of silicon-based devices. Here, weemploy spin polarized density functional theory to calculate the minimum energy structures of the vacancy-nitrogen substitutional, vacancydinitrogen substitutionals, and divacancy-dinitrogen substitutionals. The present simulation technique enabled us to gain insight into thedefect structures and charge distribution around the doped N atom and the nearest neighboring Si atoms. Using the dipole–dipole interactionmethod, we predict the local vibration mode frequencies of the defects and discuss the results with the available experimental data

AB - Nitrogen-vacancy defects are important for the material properties of silicon and for the performance of silicon-based devices. Here, weemploy spin polarized density functional theory to calculate the minimum energy structures of the vacancy-nitrogen substitutional, vacancydinitrogen substitutionals, and divacancy-dinitrogen substitutionals. The present simulation technique enabled us to gain insight into thedefect structures and charge distribution around the doped N atom and the nearest neighboring Si atoms. Using the dipole–dipole interactionmethod, we predict the local vibration mode frequencies of the defects and discuss the results with the available experimental data

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Theoretical investigation of nitrogen-vacancy defects in silicon

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