Dynamics of the Formation of the Nitrogen-Vacancy Center in Diamond. (1st February 2016)

• Record Type: Journal Article
• Authors: Silverman, Amihai; Adler, Joan; Kalish, Rafi
• Is Part Of: Communications in computational physics. Volume 19:Number 2(2016:Feb.)
• Page Start: 380
• Page End: 392
• Publication Date: 2016-02-01
• Subjects: 07.05.Tp, -- 81.05.ug, -- 61.72.jn, -- 61.43.Bn, -- 61.80.-x, -- 03.67.Lx; NV center, -- diamond, -- irradiation effects in solids, -- computer modeling and simulations, -- color centers crystal defects, -- disordered solids; Mathematical physics -- Data processing -- Periodicals; Physics -- Data processing -- Periodicals; 530.150285
• DOI: 10.4208/cicp.261014.200515a
• Languages: English
• ISSNs: 1815-2406

Abstract

Abstract: 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°C and 650°C, respectively. These results provide guidelines to experimentalists on how to increase the efficiency of NV formation in diamond.