First-principles study of the formation of Group-IV--vacancy color centers in diamond
Abstract
XV (X is Si, Ge, Sn, or Pb, and V is the carbon vacancy) color centers are promising platforms for quantum computing and quantum information science due to their favorable optical and spin properties. They are commonly fabricated by ion implantation, which inevitably introduces vacancies and carbon self-interstitials (Ci) into the lattice. However, the microscopic formation mechanism remains unclear, limiting the yield and stability of XV centers. Here, first-principles calculations are conducted to systematically investigate the roles of V and Ci in XV formation. We find that XV formation is energetically favorable, with large binding energies and low diffusion barriers. Nevertheless, XV readily captures Ci to form substitutional defect Xs, or captures an additional V to form the complex XV2. Charge transition levels show that oppositely charged reactants never meet in these reactions, and that Coulomb repulsion blocks them only when both reactants carry charges of the same sign, which for the capture of Ci requires strongly n- or p-type conditions. These competing defect reactions destabilize the split-vacancy configuration and could account for the low formation yield of XV centers, so that they appear at concentrations well below those expected from the implanted dose. Our results elucidate the microscopic origin of this intrinsic instability and suggest that Fermi-level control may suppress defect conversions and stabilize the split-vacancy configuration.
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BibTeX
@misc{han2026firstprinciples,
title = {{First-principles study of the formation of Group-IV--vacancy color centers in diamond}},
author = {Xiangru Han and Adam Gali},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.06671},
eprint = {2611.06671},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.06671},
}
RIS
TY - UNPB
TI - First-principles study of the formation of Group-IV--vacancy color centers in diamond
AU - Xiangru Han
AU - Adam Gali
PY - 2026
DA - 2026/11/04
PB - arXiv
DO - 10.48550/arxiv.2611.06671
UR - https://arxiv.org/abs/2611.06671
AB - XV (X is Si, Ge, Sn, or Pb, and V is the carbon vacancy) color centers are promising platforms for quantum computing and quantum information science due to their favorable optical and spin properties. They are commonly fabricated by ion implantation, which inevitably introduces vacancies and carbon self-interstitials (C_i) into the lattice. However, the microscopic formation mechanism remains unclear, limiting the yield and stability of XV centers. Here, first-principles calculations are conducted to systematically investigate the roles of V and C_i in XV formation. We find that XV formation is energetically favorable, with large binding energies and low diffusion barriers. Nevertheless, XV readily captures C_i to form substitutional defect X_s, or captures an additional V to form the complex XV_2. Charge transition levels show that oppositely charged reactants never meet in these reactions, and that Coulomb repulsion blocks them only when both reactants carry charges of the same sign, which for the capture of C_i requires strongly n- or p-type conditions. These competing defect reactions destabilize the split-vacancy configuration and could account for the low formation yield of XV centers, so that they appear at concentrations well below those expected from the implanted dose. Our results elucidate the microscopic origin of this intrinsic instability and suggest that Fermi-level control may suppress defect conversions and stabilize the split-vacancy configuration.
ER -