Strain-Induced Control of Nitrogen-Vacancy Centers in Diamond: A First-Principles Study on Orientation Regulation

Abstract

Abstract This study employs first-principles computational methods to investigate the impact of strain on Nitrogen-Vacancy (NV) centers in diamond, focusing on the orientation control effects at varying defect concentrations. The influence of tensile strain along the [111] direction during annealing at 1323 K on NV centers is systematically explored. Our results demonstrate a significant increase in the proportion of [111]-oriented NV centers (A-type NV centers) under tensile strain, enhancing their stability and relative abundance within the lattice. This effect is attributed to the increased formation energy of A-type NV centers, boosting the strength of sensor signals. Meanwhile, the formation energy of NV centers in other orientations is lowered, thereby intensifying the contrast of A-type NV center signals. Furthermore, we observe that strain modulation is more effective at lower doping concentrations. Achieving ideal orientation control in experiments necessitates precise management of the relative content of nitrogen atoms and vacancies. This research provides valuable insights into accurately manipulating NV center orientation through doping and strain, thereby advancing the development of defect-based quantum information processing and sensing technologies.