Calculation ofthe transitions and migration of nitrogen and vacancy related defects,with implications on the formation of NV centers in bulk diamond
Calculation ofthe transitions and migration of nitrogen and vacancy related defects,with implications on the formation of NV centers in bulk diamond
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发表时间：
2013-11
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通讯作者：
P. Deák;B. Aradi;M. Kaviani;T. Frauenheim;Á. Gali
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作者：
P. Deák;B. Aradi;M. Kaviani;T. Frauenheim;Á. Gali
用屏蔽非局域杂化密度泛函超原胞平面波方法计算了金刚石中置换氮（Ns）、空位（V）及相关点缺陷（NV、NVH、N2、N2V和V2）的形成能、激发能和电荷跃迁能级。此外，还计算了V和NV的扩散激活能，对已有的数据进行了理论和实验的比较，发现理论和实验符合得很好，并对缺失的数据进行了预测。基于这些缺陷的计算性质，带负电荷的氮空位中心的形成进行了研究，这是一个突出的候选人，应用于量子信息处理和纳米传感器。我们发现，NV缺陷的浓度是有限的天然金刚石由于相对较高的形成能量的NV。我们的研究结果表明，NV缺陷主要形成在退火的早期阶段，在N掺杂和辐照的金刚石。我们发现，具有多个受主态的两性双空位缺陷对辐照金刚石样品中NV的电荷状态和光稳定性有显著影响。
Formation and excitation energies as well charge transition levels, are determined forthe substitutional nitrogen (Ns),the vacancy (V) and related point defects (NV, NVH, N2, N2V and V2) by screened non-local hybrid density functional supercell plane wave calculations in bulk diamond. In additionthe activation energy for V and NV diffusion is calculated.We find good agreement between theory and experiment for the previously well-establisheddata, and predict missing ones. Based on the calculated properties of these defects, the formation of the negatively charged nitrogen-vacancy center is studied, which is a prominent candidate for application in quantum information processing and for nanosensors. We find that the concentration of NV defects are limited in natural diamonds due to the relatively high formation energy of NV. Our results imply that NV defects dominantly form just in the early stage of annealing in N-doped and irradiated diamonds. We find that the amphoteric divacancy defect with multiple acceptor states may significantly influence the charge state and photo-stability of NV in irradiated diamond samples.