Formation of nitrogen-vacancy centres in diamond: tight-binding molecular dynamic simulation

Abstract

Molecular dynamics simulation of the vacancy diffusion in diamond and its interaction and merging with substituted nitrogen atom at different temperatures is presented. The activation energy was calculated from temperature dependence of the diffusion and merging rates. Presented data provides optimal temperature and duration of annealing for efficient formation of NV-centres with desired spatial localization. Simulation results are also useful for creating of solid structures for realization of quantum memory registers.