期刊
PHYSICAL REVIEW B
卷 89, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.075203
关键词
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资金
- European Commission
- MTA Lendulet program (Hungarian Academy of Sciences)
- North-German Supercomputing Alliance [0011]
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, N2V, and V-2) by screened nonlocal 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 properties of these defects, the formation of the negatively charged NV center is studied, because it is a prominent candidate for application in quantum information processing and for nanosensors. Our results indicate that NV defects are predominantly created directly by irradiation, while simultaneously produced vacancies will form V-2 pairs during postirradiation annealing. Divacancies may pin the Fermi level, making the NV defects neutral.
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