Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects

被引：190

作者：

Deak, Peter ^{[1
]}

Aradi, Balint ^{[1
]}

Kaviani, Moloud ^{[1
]}

Frauenheim, Thomas ^{[1
]}

Gali, Adam ^{[2
,3
]}

机构：

[1] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28334 Bremen, Germany

[2] Hungarian Acad Sci, Wigner Res Ctr Phys, H-1525 Budapest, Hungary

[3] Budapest Univ Technol & Econ, Dept Atom Phys, H-1111 Budapest, Hungary

来源：

PHYSICAL REVIEW B | 2014年 / 89卷 / 07期

关键词：

ELECTRON-SPIN-RESONANCE; NUCLEAR-MAGNETIC-RESONANCE; EV VIBRONIC BAND; ABSORPTION-SPECTRA; OPTICAL-ABSORPTION; EXCITED-STATES; SINGLE; DIVACANCY; LUMINESCENCE; SPECTROSCOPY;

D O I：

10.1103/PhysRevB.89.075203

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：12

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