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

Published online by Cambridge University Press:  19 March 2018

Nicholas W. Gothard ,
Douglas S. Dudis  and
Luke J. Bissell
Nicholas W. Gothard*
Affiliation:
Bob Jones University, 1700 Wade Hampton Blvd, Greenville, SC 296142, USA NextGen Research, 200 F August Arbor Way, Greenville, SC 29605, USA
Douglas S. Dudis
Affiliation:
Air Force Research Laboratory, Materials and Manufacturing Directorate, WPAFB, OH 45433, USA
Luke J. Bissell
Affiliation:
Air Force Research Laboratory, Materials and Manufacturing Directorate, WPAFB, OH 45433, USA
*
Address all correspondence to Nicholas W. Gothard at nicholas.gothard.ctr@us.af.mil
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Abstract

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.

Type
Research Letters
Information
MRS Communications , Volume 8 , Issue 2 , June 2018 , pp. 453 - 458
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Copyright
Copyright © Materials Research Society 2018 

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