Revealing the growth mechanism of SiV centers in chemical vapor deposition of diamond

To control the incorporation of SiV centers, a type of complex defect, into diamond lattice during chemical vapor deposition is important to their promising applications, e.g., as single photon sources. Based on first-principles calculations we show that the diamond surfaces are superior platforms for the formation of SiV centers, either via a multi-step or a single-step process. On (110) surface, the SiV centers prefer to locate along the two out of four sp(3) axes that are pointing out of the surface. While on (111) surface, only the axis along the surface normal is not preferred over the other three sp(3) axes, and there is no orientation preference on the (100) surface. Such an understanding is indispensable to the experimentalists in and beyond the field of growth and application of color centers. (C) 2015 Elsevier B.V. All rights reserved.