Density functional investigation of boron incorporation in silicon-vacancy complexes

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. [Display omitted] •Models the silicon-vacancy diamond quantum centre decorated with boron and hydrogen•Compares structure and stability of silicon-vacancy charge manipulation by-products•Presents experimental markers for new colour centres in diamond