Theoretical investigation of nitrogen-vacancy defects in silicon
File(s)
Supporting information
Published version
Author(s)
Type
Journal Article
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, vacancy-dinitrogen 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.
Date Issued
2022-02-07
Date Acceptance
2022-01-18
Citation
AIP Advances, 2022, 12 (2)
ISSN
2158-3226
Publisher
American Institute of Physics
Journal / Book Title
AIP Advances
Volume
12
Issue
2
Copyright Statement
© 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.007579
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.007579
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Subjects
0205 Optical Physics
0206 Quantum Physics
0906 Electrical and Electronic Engineering
Publication Status
Published
Article Number
ARTN 025112