Theoretical investigation of nitrogen-vacancy defects in silicon

M. S. Potsidi, N. Kuganathan, S. R.G. Christopoulos, N. V. Sarlis, A. Chroneos, C. A. Londos

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


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.

Original languageEnglish
Article number025112
Number of pages10
JournalAIP Advances
Issue number2
Publication statusPublished - 1 Feb 2022
Externally publishedYes


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