2014
DOI: 10.1103/physrevb.89.075203
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Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects

Abstract: Formation and excitation energies as well charge transition levels are determined for the substitutional nitrogen (N s ), the vacancy (V), and related point defects (NV, NVH, N 2 , N 2 V and V 2 ) by screened non-local hybrid density functional supercell plane wave calculations in bulk diamond. In addition, the activation energy for V and NV diffusion is calculated. We find good agreement between theory and experiment for the previously well-established data, and predict missing ones. Based on the calculated p… Show more

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Cited by 181 publications
(168 citation statements)
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“…A high barrier height of 4.5 eV implies that NV centers are immobile at room temperature or even up to a certain elevated temperature [30]. Calculation shows that the mobilization begins above 1700 • C [31].…”
Section: The Nitrogen-vacancy (Nv) Centermentioning
confidence: 99%
“…A high barrier height of 4.5 eV implies that NV centers are immobile at room temperature or even up to a certain elevated temperature [30]. Calculation shows that the mobilization begins above 1700 • C [31].…”
Section: The Nitrogen-vacancy (Nv) Centermentioning
confidence: 99%
“…1B) (9)(10)(11). In addition to the neutral and negative charge states, the NV center has been observed in a nonfluorescent state attributed to the positively charged state NV + (12)(13)(14)(15)(16). The large band bending at hydrogenated surfaces can shift the corresponding E NV +/0 transition level and convert NVs closest to the surface from the NV 0 state to the nonfluorescent NV + state (Fig.…”
mentioning
confidence: 99%
“…This disagreement is likely due to a weak onset of photoconduction, thereby making the measurement of the onset energy susceptible to detection sensitivity. Consequently, it is likely that the donor level exists towards the lower bound of the range, near 1.7 eV, as supported by ab initio calculations [52].…”
Section: B N S Centermentioning
confidence: 78%