First principles investigation on the boron-oxygen complexes in diamond

The co-doping mechanism of boron and oxygen substitutional complexes in diamond are investigated since the B-O co-doping seems to be a solution for preparing n-type diamond in some experiments. We use first-principles calculations to predict the geometry of a range of B-O complexes in diamond. Three possibly stable configura-tions are confirmed through the formation energy and binding energy. We also find that B-rich complexes are more stable when O sits in the centre position, whereas O tends to be closer to another O in the case of O-rich complexes. Electrically, the former shows a shallow acceptor property while the latter is a neutral impurity by analysing the transition levels, band structures and partial density of states. Our calculation suggests that the B-O scheme may not be a feasible way for effective n-type diamond, but it might be a good method to prepare high-quality p-type diamonds.

Automated summary

In this study, the co-doping mechanism of boron and oxygen in diamond is investigated using first-principles calculations. The results show that boron-rich complexes are more stable and exhibit shallow acceptor properties, while oxygen-rich complexes act as neutral impurities.