Atomistic mechanism of perfect alignment of nitrogen-vacancy centers in diamond

TL;DR

This study uncovers the atomistic process behind the perfect [111] alignment of nitrogen-vacancy centers in diamond, linking growth mechanisms to defect orientation, and aligns well with experimental observations.

Contribution

It presents a detailed atomistic model explaining how NV centers align in the [111] direction during diamond growth, a novel insight into defect formation.

Findings

N is incorporated during lateral growth via kink propagation.

Atomic configuration with N-lone pair points in [111], causing NV alignment.

Model matches experimental data on NV alignment in C(111) substrates.

Abstract

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.