Charge dynamics at nitrogen impurities and nitrogen-vacancy centers in diamond
Abstract
The nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion, often induced by substitutional nitrogen impurities (NC), remain key challenges for device performance. Here, we employ first-principles density functional theory calculations to quantitatively investigate nonradiative carrier capture processes mediated by multiphonon emission at both the NV center and the NC impurity. For relevant cases, we also compute the rates of radiative and thermal emission processes. For NC0 → NC-, we obtain an electron capture coefficient of 2.2 × 10−8 cm3s−1 at 300 K. Both the magnitude and temperature dependence are in excellent agreement with experimentally measured capture cross sections. Electron capture at NC+ is even faster, with a capture coefficient of 1.0 × 10−4 cm3s−1 at 300 K. For the NV center, we find that carrier capture rates involving only the ground states of NV0 and NV- are negligibly slow. However, capture into the excited states (NV0* and NV−*) is significantly faster. In particular, the capture coefficient for the hole capture process NV- → NV0* is as large as 1.8 × 10−7 cm3s−1 and largely temperature-independent. Hole capture at NV- will thus occur via nonradiative capture into an excited state of NV0 followed by fast radiative decay to the NV0 ground state. Similarly, electron capture at NV0 will occur via the NV0 → NV−* → NV- pathway, but with a lower nonradiative capture coefficient (2.1 × 10−9 cm3s−1 at 300 K). Our calculated capture coefficients and rates provide essential information for analyzing charge-state dynamics.
Versions
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BibTeX
@misc{vishwakarma2026charge,
title = {{Charge dynamics at nitrogen impurities and nitrogen-vacancy centers in diamond}},
author = {Chandan Kumar Vishwakarma and J. K. Nangoi and Mark E. Turiansky and Chris G. Van de Walle},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2605.24768},
eprint = {2605.24768},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2605.24768},
}
RIS
TY - UNPB
TI - Charge dynamics at nitrogen impurities and nitrogen-vacancy centers in diamond
AU - Chandan Kumar Vishwakarma
AU - J. K. Nangoi
AU - Mark E. Turiansky
AU - Chris G. Van de Walle
PY - 2026
DA - 2026/10/25
PB - arXiv
DO - 10.48550/arxiv.2605.24768
UR - https://arxiv.org/abs/2605.24768
AB - The nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion, often induced by substitutional nitrogen impurities (N_C), remain key challenges for device performance. Here, we employ first-principles density functional theory calculations to quantitatively investigate nonradiative carrier capture processes mediated by multiphonon emission at both the NV center and the N_C impurity. For relevant cases, we also compute the rates of radiative and thermal emission processes. For N_C^0 → N_C^-, we obtain an electron capture coefficient of 2.2 × 10^−8 cm^3s^−1 at 300 K. Both the magnitude and temperature dependence are in excellent agreement with experimentally measured capture cross sections. Electron capture at N_C^+ is even faster, with a capture coefficient of 1.0 × 10^−4 cm^3s^−1 at 300 K. For the NV center, we find that carrier capture rates involving only the ground states of NV^0 and NV^- are negligibly slow. However, capture into the excited states (NV^0* and NV^−*) is significantly faster. In particular, the capture coefficient for the hole capture process NV^- → NV^0* is as large as 1.8 × 10^−7 cm^3s^−1 and largely temperature-independent. Hole capture at NV^- will thus occur via nonradiative capture into an excited state of NV^0 followed by fast radiative decay to the NV^0 ground state. Similarly, electron capture at NV^0 will occur via the NV^0 → NV^−* → NV^- pathway, but with a lower nonradiative capture coefficient (2.1 × 10^−9 cm^3s^−1 at 300 K). Our calculated capture coefficients and rates provide essential information for analyzing charge-state dynamics.
ER -