A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules
- 1Applied Materials and Sustainability Sciences, Princeton Plasma Physics Laboratory, Princeton, New Jersey 08540-6655, United States
Abstract
Diamond point defects or color centers are at the crux of solid-state quantum technology applications, from computing to sensing. Modeling molecular qubits has advanced by leaps and bounds mainly due to the advanced quantum mechanical (QM) tools in the arsenal of quantum chemists for modeling (isolated) molecular systems, which should be easily translatable for analogous systems in the solid state. Here, we simulate a series of diamond defects: a carbon vacancy (VC) and second row substitutions that are adjacent to a VC or D CVC, with D = B, N, and O, to evaluate their magnetic and optical properties. We applied molecular orbital principles, an embedded cluster method, and a multiconfigurational QM theory to computationally characterize the above-mentioned defects for a multitude of spin, charge, and excited states. Our computational approach delivered high-quality QM insights that compare well with experiments. Furthermore, with this framework, we confirm the spin-triplets BCVC – and OCVC 0 to be analogous to NCVC –, with calculated bright transitions that respectively correspond to UV (3.80 eV) and blue (2.65 eV) light absorption and emission lifetimes (τ) of 2.3 and 5.6 ns, which are higher in energy and more short-lived (and thus brighter) than that for NCVC –: green (2.26 eV), τ = 9.5 ns.
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BibTeX
@article{martirez2026chemists,
title = {{A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules}},
author = {John Mark P. Martirez},
journal = {ACS central science},
year = {2026},
month = jul,
doi = {10.1021/acscentsci.6c00548},
url = {https://europepmc.org/article/PMC/PMC13720918},
note = {CC BY},
}
RIS
TY - JOUR
TI - A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules
AU - John Mark P. Martirez
PY - 2026
DA - 2026/07/27
JO - ACS central science
DO - 10.1021/acscentsci.6c00548
UR - https://europepmc.org/article/PMC/PMC13720918
AB - Diamond point defects or color centers are at the crux of solid-state quantum technology applications, from computing to sensing. Modeling molecular qubits has advanced by leaps and bounds mainly due to the advanced quantum mechanical (QM) tools in the arsenal of quantum chemists for modeling (isolated) molecular systems, which should be easily translatable for analogous systems in the solid state. Here, we simulate a series of diamond defects: a carbon vacancy (VC) and second row substitutions that are adjacent to a VC or D CVC, with D = B, N, and O, to evaluate their magnetic and optical properties. We applied molecular orbital principles, an embedded cluster method, and a multiconfigurational QM theory to computationally characterize the above-mentioned defects for a multitude of spin, charge, and excited states. Our computational approach delivered high-quality QM insights that compare well with experiments. Furthermore, with this framework, we confirm the spin-triplets BCVC – and OCVC 0 to be analogous to NCVC –, with calculated bright transitions that respectively correspond to UV (3.80 eV) and blue (2.65 eV) light absorption and emission lifetimes (τ) of 2.3 and 5.6 ns, which are higher in energy and more short-lived (and thus brighter) than that for NCVC –: green (2.26 eV), τ = 9.5 ns.
SN - 2374-7943
SN - 2374-7951
ER -