  The nitrogen vacancy (NV) center in diamond, a well-studied, optically active
spin defect, is the prototypical system in many state of the art quantum
sensing and communication applications. In addition to the enticing properties
intrinsic to the NV center, its diamond host's nuclear and electronic spin
baths can be leveraged as resources for quantum information, rather than
considered solely as sources of decoherence. However, current synthesis
approaches result in stochastic defect spin positions, reducing the
technology's potential for deterministic control and yield of NV-spin bath
systems, as well as scalability and integration with other technologies. Here,
we demonstrate the use of theoretical calculations of electronic central spin
decoherence as an integral part of an NV-spin bath synthesis workflow,
providing a path forward for the quantitative design of NV center-based quantum
sensing systems. We use computationally generated coherence data to
characterize the properties of single NV center qubits across relevant growth
parameters to find general trends in coherence time distributions dependent on
spin bath dimensionality and density. We then build a maximum likelihood
estimator with our theoretical model, enabling the characterization of a test
sample through NV T2* measurements. Finally, we explore the impact of
dimensionality on the yield of strongly coupled electron spin systems. The
methods presented herein are general and applicable to other qubit platforms
that can be appropriately simulated.
