Abstract The neutral silicon-vacancy complex in diamond is of interest for quantum applications due to its favourable optical properties relative to both its negative charge state and the nitrogen-vacancy centre. To establish an uncharged form, co-doping with electrically active impurities has been suggested, and although complexes with hydrogen or nitrogen have been identified, complexes with boron are largely unstudied. This report presents results from density-functional modelling of SiB, SiVB and SiVBH complexes, some of which are expected to produce highly characteristic magnetic signatures. Critically for the neutral silicon-vacancy complex, we find that boron binds less strongly than nitrogen or hydrogen.

中文翻译：

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硅空位配合物中硼掺入的密度泛函研究

摘要 金刚石中的中性硅空位配合物因其相对于其负电荷态和氮空位中心的良好光学特性而在量子应用中受到关注。为了建立不带电的形式，已经提出了与电活性杂质的共掺杂，虽然已经确定了与氢或氮的配合物，但与硼的配合物在很大程度上尚未得到研究。本报告介绍了 SiB、SiVB 和 SiVBH 复合物的密度泛函建模结果，其中一些有望产生高度特征的磁特征。对于中性硅空位复合物至关重要，我们发现硼的结合力不如氮或氢。