Theoretical investigation of nitrogen-vacancy defects in silicon
Source abstract
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.
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Research context
OpenAlex topics: Semiconductor materials and devices · ZnO doping and properties · Ga2O3 and related materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Section of Condensed Matter Physics, Department of Physics, National and Kapodistrian University of Athens 1 , Panepistimiopolis Zografos, Athens 157 84, Greece
Faculty of Engineering, Environment and Computing, Coventry University 2 , Priory Street, Coventry CV1 5FB, United Kingdom
Department of Materials, Imperial College 3 , London SW7 2AZ, United Kingdom
Department of Electrical and Computer Engineering, University of Thessaly 4 , 38221 Volos, Greece
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