Atomistic modeling of the polarization of nitrogen centers in diamond due to growth surface orientation

Diamond, as a consequence of its superlative intrinsic physical properties, is an attractive material for a wide range of applications. Recent developments have greatly enhanced the quality of gas-phase grown diamonds. It has been observed that some defects are grown into diamond preferentially aligned to specific orientations with respect to growth surface. Of particular note, the nitrogen-vacancy center is polarized in (110)-grown material. Preferential alignment of these defects in diamond may enhance their use in applications such as quantum information and encryption, and in diamond-based magnetometers. The origin of the preferential orientation with respect to the growth surface is not completely understood, and a mechanistic model is highly desirable in order that one might both optimize defect incorporation and better understand the growth of diamond in a wider sense. We present the results of quantum-chemical simulations that provide insight into the preferential alignment of nitrogen-related defects grown into different diamond surface orientations, showing that the sequence of structure surfaces required to produce polarization aligns with their energies.