A theoretical study of the effect of nitrogen, boron and phosphorus impurities on the growth and morphology of diamond surfaces

There have been many attempts to find good n- and p-type dopants for diamonds. Several impurities have been suggested and diamonds containing some have been grown successfully. The aim of this study is to understand the incorporation of impurities into the crystal structure and why they seem to be inhomogeneously distributed between different growth sectors. We performed density functional theory (DFT) calculations to investigate the incorporation of boron, nitrogen and phosphorus on different diamond surfaces. The results are in good agreement with experimental work, showing preferred growth sectors for the impurities. We also show how temperature plays an important role for the incorporation during growth.