Abstract
In this paper, the growth of SiV and NV centers in the different atomic layers of different surface in diamond is studied through first-principles calculations. It is revealed that, the formation energy of SiV and NV centers at the surface is lower than in the bulk. That is to say, SiV and NV centers are formed more easily at the surface, SiV and NV centers in the surface region is more stable than in the bulk. All these results strongly indicate that the interaction between diamond surfaces and the SiV and NV centers play a critical role during the incorporation of SiV and NV centers in the CVD process. It is the significant foundation for improving the growth of related color centers and it is very important for the formation and control of related defects in the epitaxial growth of diamond. Due to the different surface energy and property, the growth of SiV and NV centers is different on different surfaces.
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