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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    3 Citations (Scopus)
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    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 languageEnglish
    Article number025112
    Number of pages10
    JournalAIP Advances
    Issue number2
    Publication statusPublished - 7 Feb 2022

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