Multiscale engineering of diamond nitrogen-vacancy centres: from atomic defect dynamics to functional quantum devices

Abstract

Nitrogen-vacancy (NV) centres in diamond represent a leading solid-state platform for quantum technologies, offering exceptional room-temperature stability with multi-parameter sensing capabilities. This review systematically explores the interplay between defect engineering, quantum control, and multiscale simulation in advancing NV center applications. Through MeV ion irradiation combined with chemical vapor deposition (CVD) and computational modeling, precise control over NV yield and spatial distribution has been achieved, enhancing long-term stability. Charge-state dynamics, critical for NV functionality, have been elucidated via hybrid density functional theory (DFT) and many-body perturbation theory (MBPT), with strong experimental validation. Machine-learning interatomic potentials (MLPs) trained on DFT data now enable million-atom molecular dynamics (MD) simulations bridging atomic-scale vacancy migration to device-scale optimization. Moreover, integration of NV centres with complementary quantum systems and topological error-correcting codes opens pathways toward robust hybrid quantum devices. Concurrently, NV centres have demonstrated remarkable sensitivity as quantum sensors, with recent advances in terahertz phonon engineering expanding their potential for high-speed acoustic and next-generation quantum technologies.