2023/02/23 by Navaratnarajah Kuganathan, Alexander Chroneos, A. Chroneos +1 · 1 citation
Engineering · Materials Science · #Diamond and Carbon-based Materials Research #Electronic and Structural Properties of Oxides #Metal and Thin Film Mechanics
paper · doi:10.1016/j.physb.2023.414769
openalex publication_date 2023/02/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29
The introduction of nitrogen-vacancy (N–V) defects in diamond is important as they have impact on the optical and electronic properties of diamond-based devices. Here, spin polarised density functional theory simulations are used to find the lowest energy structures of V, VV, NN, NV, NV2, N2V and N2V2 and calculate the energies associated with the formation of clusters from point defects. The results show that there is a significant charge transfer from nearest neighbour C to nitrogen. The energy penalties to introduce N–V defects in diamond are very high, much higher than in Si or Ge. Strong exoergic binding energies are calculated to form clusters from isolated defects though formation energies of both the vacancy and N substitutional defects are high, indicating that there is a very strong driving force to form stable defect clusters. Calculated binding energies in Si and Ge are much lower than that calculated in diamond.