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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The promise of optical NMR spectroscopy for experimental aqueous geochemistry

Here, we discuss new quantum technologies being adapted to detect extraordinarily small magnetic fields. The signals are derived from the stimulated emission of light from single-atom defects in diamonds. The intensity of light reports the spin state of the electrons in the color center. The physics is relevant to geochemists because it points to a means of conducting NMR experiments on solutions in diamond-anvil cells. Because the method is so sensitive, it can detect signals in subnanoliter volumes, making work at elevated temperatures and pressures possible, and also on solutions that are dangerous in larger volumes.

58 GEOSCIENCES↗
DOE OSTI2024

Data and Code for Atomic Scale Etching of Diamond: Insights from Molecular Dynamics Simulations

This work investigates the effects of argon ions, hydrogen atoms, and hydrogen ions on the diamond (100) surface using classical molecular dynamics simulations. The purpose of this investigation was to asses plasma processing techniques for applications in quantum device manufacturing. The simulations suggest that combining argon ion smoothing with selective, near threshold energy H removal of amorphous C could be an effective strategy for diamond surface engineering, leading to more reliable and sensitive diamond color center devices. Results were found to differ significantly with interatomic potential, and an analysis of these differences was also carried out. Included in this repository are LAMMPS source files, input scripts, and plotting scripts required to reproduce the data. Also included are the output data required to make all the plots included in the associated publication.

Brenner↗
DOE OSTI2024

Overview of Quantum Sensing Materials and Techniques for Energy Sector Applications

The energy sector has become increasingly dependent upon highly sensitive sensing devices for a wide range of applications. Variables such as temperature, pH, electromagnetic fields, ions, and pressure must be measured with high precision, often in harsh conditions (e.g. highly corrosive environments due to high temperature, pressure and humidity). These sensors are deployed in infrastructure such as transformers, pipelines, mines, nuclear power plants, and other areas to ensure safe operating conditions and uninterrupted, optimized service. Moreover, new opportunities for sensors have emerged due to the expansion of smart grids/meters, driverless vehicles, and the discovery of new oil, gas, and critical mineral deposits. The continued maturation of quantum sensing technologies offers exciting opportunities for quantum-enhanced measurements within the energy sector that may provide significant improvements in sensitivity beyond the classical limit. Here, an overview of established and emerging quantum materials for sensing applications will be provided, from trapped ions to color centers in diamond and silicon carbide. Associated quantum sensing methods for these materials will be discussed, with an emphasis on platforms that are nearing commercial viability. Specific application opportunities within the energy sector for quantum sensors will then be analyzed, including oil/gas discovery, greenhouse gas emission monitoring, pH and ion sensing, current measurement in electric vehicle batteries, and quantum-enhanced spectroscopy. Remaining barriers, such as quantum sensor platform miniaturization and ruggedization, will also be analyzed. A specific project at the National Energy Technology Laboratory involving the functionalization of qubits using metal-organic frameworks for enhanced quantum sensing will also be highlighted. Here, nitrogen vacancy centers (NV) in nanodiamonds, a commercially available qubit with long coherence times and utilizable quantum properties at room temperature, are encapsulated in a controlled way using the metal-organic framework ZIF-8. The ZIF-8 provides a well-defined, porous scaffold that can be controlled to promote the selective uptake of specific target analytes, such as gas molecules or ions. The quantum sensing performance of this composite material is either preserved or enhanced following ZIF-8 encapsulation; the optically detected magnetic resonance response of the NV nanodiamonds with and without the ZIF-8 coating are identical, while the ZIF-8 coating increases the longitudinal spin relaxation lifetime (T1) of the NV centers, an important parameter for spin relaxometry-based quantum sensing experiments. Taken together, these results demonstrate the importance of qubit functionalization as a crucial step for rationally designing high performance quantum sensors.

Crawford, Scott↗
DOE OSTI2023

Neutral Silicon-Vacancy Centers in Diamond via Photoactivated Itinerant Carriers

Neutral silicon-vacancy (Si-V 0 ) centers in diamond are promising candidates for quantum network applications because of their exceptional optical properties and spin coherence. However, the stabilization of Si-V 0 centers requires careful Fermi-level engineering of the diamond host material, making further technological development challenging. Here, we show that Si-V 0 centers can be efficiently stabilized by photoactivated itinerant carriers. Even in this nonequilibrium configuration, the resulting Si-V 0 centers are stable enough to allow for resonant optical excitation and optically detected magnetic resonance. Furthermore, our results pave the way for on-demand generation of Si-V 0 centers as well as other emerging quantum defects in diamond.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Non-perturbative cathodoluminescence microscopy of beam-sensitive materials

Cathodoluminescence microscopy is now a wellestablished and powerful tool for probing the photonic properties of nanoscale materials, but in many cases, nanophotonic materials are easily damaged by the electronbeam doses necessary to achieve reasonable cathodoluminescence signal-to-noise ratios. Two-dimensional materials have proven particularly susceptible to beam-induced modifications, yielding both obstacles to high spatial-resolution measurement and opportunities for beam-induced patterning of quantum photonic systems. Here pan-sharpening techniques are applied to cathodoluminescence microscopy in order to address these challenges and experimentally demonstrate the promise of pan-sharpening for minimally-perturbative high-spatial-resolution spectrum imaging of beam-sensitive materials.

2D materials↗
DOE OSTI2023

Neutral Silicon Vacancy Centers in Undoped Diamond via Surface Control

Neutral silicon vacancy centers (SiV 0 ) in diamond are promising candidates for quantum applications; however, stabilizing SiV 0 requires high-purity, boron-doped diamond, which is not a readily available material. Here, we demonstrate an alternative approach via chemical control of the diamond surface. We use low-damage chemical processing and annealing in a hydrogen environment to realize reversible and highly stable charge state tuning in undoped diamond. The resulting SiV 0 centers display optically detected magnetic resonance and bulklike optical properties. Controlling the charge state tuning via surface termination offers a route for scalable technologies based on SiV 0 centers, as well as charge state engineering of other defects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Carbon-nitrogen complex as an alternative to the 𝑇 center in Si

A first-principles study of a carbon-nitrogen (CN) impurity complex in silicon is presented as an isoelectronic alternative to the T center [(CCH) Si ]. The latter has been pursued for applications in quantum information science, yet its sensitivity to the presence of hydrogen is still problematic. Our proposed complex has no hydrogen, thereby eliminating this issue. First, we show that the CN complex is stable against decomposition into substitutional and interstitial defects. Next, we show that due to being isoelectronic to the T center, the CN complex has a similar electronic structure, and therefore could be used in similar applications. We assess several low-energy configurations of the CN complex, finding (CN) Si to be stable and have the largest Debye-Waller factor. We predict a zero-phonon line (ZPL) of 828 meV (in the telecom S-band) and a radiative lifetime of 4.2 μs, comparable to the T center. Due to the presence of a bound exciton, choice of the exchange-correlation functional and also supercell-size scaling of the ZPL and transition dipole moment require special scrutiny; we rigorously justify our extrapolation schemes that allow computing values in the dilute limit.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-principles computations of the Stark shift of a defect-bound exciton: The case of the T center in silicon

The T center in silicon has recently drawn a lot of attention for its potential in quantum information science. The sensitivity of the zero-phonon line (ZPL) to electrical field was recently investigated by a combination of different experimental methods but there are still few first principles studies on the Stark shift of the T center. Dealing with the defect-bound exciton nature of the excited state is particularly challenging using density functional theory because of the large spatial delocalization associated with the wavefunction. Here, in this work, we tackle this issue by performing a convergence study over the supercell size. We obtain an exciton binding energy of 28.5 meV, in good agreement with experimental results. We then calculate the Stark shift through the dipole moment change of the ZPL transition of the T center using the modern theory of polarization formalism and find a modest linear coefficient of Δ⁢𝜇=0.79⁢D along X and Δ⁢𝜇=0.03⁢𝐷 along Y. We discuss our results in light of the recent experimental measurements of the Stark shift. Our analysis suggests that bound-exciton defects could be particularly sensitive to local field effect as a result of their large spatial extent.

color centers↗
DOE OSTI2024

Optical tuning of the diamond Fermi level measured by correlated scanning probe microscopy and quantum defect spectroscopy

Quantum technologies based on quantum point defects in crystals require control over the defect charge state. Here we tune the charge state of shallow nitrogen-vacancy and silicon-vacancy centers by locally oxidizing a hydrogenated surface with moderate optical excitation and simultaneous spectral monitoring. The loss of conductivity and change in work function due to oxidation are measured in atmosphere using conductive atomic force microscopy and Kelvin probe force microscopy (KPFM). We correlate these scanning probe measurements with optical spectroscopy of the nitrogen-vacancy and silicon-vacancy centers created via implantation 15–25 nm beneath the diamond surface and annealing. The observed charge state of the defects as a function of optical exposure demonstrates that laser oxidation provides a way to precisely tune the Fermi level over a range of at least 2.00 eV. We also observe a significantly larger oxidation rate for implanted surfaces compared to unimplanted surfaces under ambient conditions. Here, combined with knowledge of the electron affinity of a surface, these results suggest KPFM is a powerful, high-spatial-resolution technique to advance surface Fermi level engineering for charge stabilization of quantum defects.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct-bonded diamond membranes for heterogeneous quantum and electronic technologies

Diamond has superlative material properties for a broad range of quantum and electronic technologies. However, heteroepitaxial growth of single crystal diamond remains limited, impeding integration and evolution of diamond-based technologies. Here, we directly bond single-crystal diamond membranes to a wide variety of materials including silicon, fused silica, sapphire, thermal oxide, and lithium niobate. Our bonding process combines customized membrane synthesis, transfer, and dry surface functionalization, allowing for minimal contamination while providing pathways for near unity yield and scalability. We generate bonded crystalline membranes with thickness as low as 10 nm, sub-nm interfacial regions, and nanometer-scale thickness variability over 200 by 200 μm 2 areas. We measure spin coherence times T 2 for nitrogen vacancy centers in 150 nm-thick bonded membranes of up to 623 ± 21 μs, suitable for advanced quantum applications. We demonstrate multiple methods for integrating high quality factor nanophotonic cavities with the diamond heterostructures, highlighting the platform versatility in quantum photonic applications. Furthermore, we show that our ultra-thin diamond membranes are compatible with total internal reflection fluorescence (TIRF) microscopy, which enables interfacing coherent diamond quantum sensors with living cells while rejecting unwanted background luminescence. The processes demonstrated herein provide a full toolkit to synthesize heterogeneous diamond-based hybrid systems for quantum and electronic technologies.

color center↗
DOE OSTI2022

Magnetic Imaging with Spin Defects in Hexagonal Boron Nitride

Optically active spin defects hosted in hexagonal boron nitride (ℎ-BN) are promising candidates for the development of a two-dimensional (2D) quantum sensing unit. Here, we demonstrate quantitative magnetic imaging with ℎ-BN flakes doped with negatively charged boron-vacancy ($V^{-}_{B}$) centers through neutron irradiation. As a proof-of-concept, we image the magnetic field produced by Cr⁢Te 2 , a van der Waals ferromagnet with a Curie temperature slightly above 300 K. Compared to other quantum sensors embedded in 3D materials, the advantages of the ℎ-BN-based magnetic sensor described in this work are its ease of use, high flexibility, and, more importantly, its ability to be placed in close proximity to a target sample. Further, such a sensing unit will likely find numerous applications in 2D materials research by offering a simple way to probe the physics of van der Waals heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

N - V –Diamond Magnetic Microscopy Using a Double Quantum 4-Ramsey Protocol

We introduce a double quantum (DQ) 4-Ramsey measurement protocol that enables wide-field magnetic imaging using nitrogen-vacancy (N-V) centers in diamond, with enhanced homogeneity of the magnetic sensitivity relative to conventional single quantum (SQ) techniques. The DQ 4-Ramsey protocol employs microwave-phase alternation across four consecutive Ramsey (4-Ramsey) measurements to isolate the desired DQ magnetic signal from any residual SQ signal induced by microwave pulse errors. In a demonstration experiment employing a 1-μm-thick N-V layer in a macroscopic diamond chip, the DQ 4-Ramsey protocol provides a volume-normalized dc magnetic sensitivity of η V = 34nTHz –1/2 μm 3/2 across a 125 μm × 125 μm field of view, with about 5× less spatial variation in sensitivity across the field of view compared to a SQ measurement. Furthermore, the improved robustness and magnetic sensitivity homogeneity of the DQ 4-Ramsey protocol enables imaging of dynamic broadband magnetic sources such as integrated circuits and electrically active cells.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

High-throughput spin-bath characterization of spin defects in semiconductors

Detailed knowledge of the local environments of spin defects in semiconductors, such as nitrogenvacancy (NV) centers in diamond or divacancies in silicon carbide, is crucial for optimizing control and entanglement protocols in quantum sensing and information applications. However, at present a direct experimental characterization of individual defect environments is not scalable, as conventional spin-bath measurements are time consuming and difficult to automate. Achieving high-throughput characterization requires short experiments to probe the spin bath. However, with fewer and noisier measurements, the inverse problem of recovering spin-bath properties from measured data becomes ill posed, with multiple spin baths having a high likelihood of yielding the same data. In this work, we present a set of computational tools to resolve the ill-posed inverse problem of recovering the atomic positions and hyperfine couplings of random nuclei surrounding spin defects from sparse, noisy experimental coherence data, which can be obtained in hours. Here, we use a trans-dimensional Bayesian approach that incorporates ab initio data to yield full posterior distributions over nuclear spin environments, enabling robust recovery from limited data. We also provide practical tools and guidelines to determine the limits of detectability for hyperfine couplings under specific dynamical decoupling sequences and sampling conditions. In addition, we demonstrate how the tools developed here, in combination with ab initio simulations of spin baths, can guide the design of efficient experimental protocols for application-specific high-throughput screening. To showcase the utility of our approach, we apply it to design fast dynamical decoupling experiments to characterize the spin baths often individual NV centers in diamond. While the primary focus is on accelerating spin-bath characterization of spin defects, this Bayesian approach also lays the foundation for digital-twin studies of spin defects, where a virtual model of the spin-defect system evolves in real time with ongoing experimental measurements. Together, the set of tools we designed and applied paves the way for scalable deployment of spin defects in semiconductors for quantum sensing and information applications.

Bayesian methods↗
DOE OSTI2025

Experimental determination of energy-level structures of diamond silicon-vacancy centers in off-axis magnetic fields

Here, we report the development of an experimental approach to efficiently determine the energy level structure of an individual silicon vacancy (SiV) center in a magnetic field along an arbitrary direction. This approach uses two coupling rates (one each for the ground and the excited states) to characterize the combined effects of static strain and dynamic Jahn-Teller coupling and exploits the fact that orbital Zeeman effects vanish when the magnetic field is normal to the SiV axis. With an analytical expression for the energy level structure of the SiV under a transverse magnetic field, the two coupling rates can be directly derived from two measurements: one on the frequency separation between two spin-conserved transitions and the other on the coherent population trapping resonance of the SiV ground spin states. A detailed comparison between the numerical calculation and the experimental result on the dependence of the spin-conserved splitting on both the amplitude and direction of the magnetic field further reveals unequal orbital magnetic coupling for the ground and excited states, indicating that unequal orbital quenching factors are needed for an accurate description of the SiV energy level structure in a magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Quantum nanophotonic interface for tin-vacancy centers in thin-film diamond

The negatively charged tin-vacancy center in diamond (SnV − ) is an excellent solid state qubit with optically-addressable transitions and a long electron spin coherence time at elevated (∼1.7 K). However, implementing scalable quantum nodes with high-fidelity optical readout of the electron spin state requires efficient photon emission and collection from the system. Here, in this manuscript, we report a quantum photonic interface for SnV−centers based on one-dimensional photonic crystal cavities fabricated in diamond thin films. Furthermore, we provide a rigorous description of the spontaneous emission dynamics of our system, taking into account individual contributions from both the C and D transitions of the emitter. This allows for determination of Purcell factors per transition and, by extension, the C/D branching ratio SnV− zero phonon line. We observe quality factors up to ~6000 across this sample, and measure up to a 12-fold lifetime reduction, which translates into a Purcell factor of 𝐹 𝐶 =26.2±1.5 for a targeted C transition. By considering the cavity mode polarization alignment with the C and D transition dipole moments, we validate the C/D branching ratio to be 𝜂 BR =0.75±0.01, in line with previous theoretical and experimental findings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Robust quantification of the diamond nitrogen-vacancy center charge state via photoluminescence spectroscopy

Nitrogen vacancy (NV) centers in diamond are at the heart of many emerging quantum technologies, all of which require control over the NV charge state. Hence, methods for quantification of the relative photoluminescence intensities of the NV 0 and NV − charge states, i.e., a charge state ratio, are vital. Several approaches to quantify NV charge state ratios have been reported but are either limited to bulk-like NV diamond samples or yield qualitative results. We propose an NV charge state quantification protocol based on the determination of sample- and experimental setup-specific NV 0 and NV − reference spectra. The approach employs blue (400–470 nm) and green (480–570 nm) excitation to infer pure NV 0 and NV − spectra, which are then used to quantify NV charge state ratios in subsequent experiments via least squares fitting. We test our dual excitation protocol (DEP) for a bulk diamond NV sample and 20 and 100 nm nanodiamond particles and compare results with those obtained via other commonly used techniques such as zero-phonon line fitting and non-negative matrix factorization. We find that DEP can be employed across different samples and experimental setups and yields consistent and quantitative results for NV charge state ratios that are in agreement with our understanding of NV photophysics. By providing robust NV charge state quantification across sample types and measurement platforms, DEP will support the development of NV-based quantum technologies.

Color center laser spectroscopy↗