Time-dependent density functional theory study of nitrogen-vacancy centers in diamond under particle irradiation

Nitrogen-Vacancy (NV) centers in diamond are promising candidates for quantum information applications. In particular, that is because of the possibility to manipulate individual quantum states under relatively high stability. However, the scalable fabrication and design of such sensitive schemes rely on high precision of techniques such as irradiation of ions and electrons to induce defects. Therefore, a better understanding of the electronic and ionic dynamics during particle irradiation in diamond crystals with energetic particles is of fundamental importance to improve control of the defect production. To this end, using time-dependent ab-initio calculations, we perform accurate nonadiabatic dynamical simulations of ion and electron projectiles propagating near NV centers in diamond and estimate the electronic stopping and occupation number under the projectile impact at femtosecond time-scales to profile the radiation damage-induced excitations. This study can help improve both control and stability during the fabrication and preparation of the defect states and provide information at temporal and spatial resolutions typically challenging to experimental measurements.