  Nitrogen-vacancy (NV) centers in diamond have attracted a great deal of attention because of their possible use in information processing and electromagnetic sensing technologies. We examined theatomistic generation mechanism for the NV defect aligned in the [111] direction of C(111) substrates. We found that N is incorporated in the C bilayers during the lateral growth arising from a sequence of kink propagation along the step edge down to [-1,-1,2]. As a result, the atomic configuration with the N-atom lone-pair pointing in the [111] direction is formed, which causes preferential alignment of NVs. Our model is consistent with recent experimental data for perfect NV alignment in C(111) substrates. 
Atomistic mechanism of perfect alignment of nitrogen-vacancy centers in   diamond