Ab initio formation energies and time-dependent density functional theory excitation energies for nickel–nitrogen defect sites in diamond nanoparticles

Diamond stands out in its ability to host hundreds of color centers, the most studied of which may be the nitrogen-vacancy and NE8 centers. The NE8 center, in particular, can generate single photons at an energy of 1.56 eV, but synthesis efforts are low yield and lack precise control of the defect s...

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Bibliographic Details
Published in:MRS communications 2018-06, Vol.8 (2), p.453-458
Main Authors: Gothard, Nicholas W., Dudis, Douglas S., Bissell, Luke J.
Format: Article
Language:English
Subjects:
Biomaterials
Carbon
Characterization and Evaluation of Materials
Chemical vapor deposition
Color centers
Density functional theory
Diamonds
Free energy
Heat of formation
Materials Engineering
Materials Science
Nanostructure
Nanotechnology
Nickel
Nitrogen
Nitrogen defects
Optical properties
Photons
Point defects
Polymer Sciences
Research Letter
Research Letters
Screening
Stoichiometry
Symmetry
Synthesis
Time dependence
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Summary:Diamond stands out in its ability to host hundreds of color centers, the most studied of which may be the nitrogen-vacancy and NE8 centers. The NE8 center, in particular, can generate single photons at an energy of 1.56 eV, but synthesis efforts are low yield and lack precise control of the defect structure and resulting optical properties. Complementing a bottom-up synthesis effort, we develop a rapid-screening computational approach for screening potential color centers in nanodiamond, focusing here on the nickel–nitrogen complexes. Formation and optical absorption energies are characterized with respect to defect stoichiometry and structure.
ISSN:2159-6859
2159-6867
DOI:10.1557/mrc.2018.39