Journal
COMMUNICATIONS IN COMPUTATIONAL PHYSICS
Volume 19, Issue 2, Pages 380-392Publisher
GLOBAL SCIENCE PRESS
DOI: 10.4208/cicp.261014.200515a
Keywords
NV center; diamond; irradiation effects in solids; computer modeling and simulations; color centers crystal defects; disordered solids
Categories
Funding
- GIF [I-1026-9.14]
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We present results of simulations of the energetics and dynamics involved in the realization of the NV (nitrogen-vacancy) center in diamond. We use the self-consistent charge-density functional tight-binding approximation and show that when the nitrogen resides on a single substitutional site, it fails to attract a vacancy, hence no NV center can be formed. However, if it occupies a split interstitial site and two vacancies reside on the second or third neighbor sites, an NV center will form following annealing at temperatures as low as 300 degrees C and 650 degrees C, respectively. These results provide guidelines to experimentalists on how to increase the efficiency of NV formation in diamond.
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